Supporting Information A Framework for Identifying Organic ...
Supporting Information A Framework for Identifying Organic Compounds of Concern in Hydraulic Fracturing Fluids Based on Their Mobility and Persistence in Groundwater Jessica D. Rogers1*, Troy L. Burke1, Stephen G. Osborn2, and Joseph N. Ryan1 1
Department of Civil, Environmental and Architectural Engineering University of Colorado, Boulder; Boulder, CO 80309 2
Geological Sciences Department California State Polytechnic University; Pomona, CA 91768 * Corresponding author, phone: (303)492-1691 e-mail: [email protected]
Environmental Science & Technology Letters May, 15 2015
S1 1 2 3
SUPPORTING INFORMATION METHODS Screening Framework Compound Selection Two sources were used to identify compounds for the screening framework: a list
4
of compounds compiled by the U.S. Environmental Protection Agency (EPA) in 20111
5
and the FracFocus Chemical Disclosure Registry.2
6
The EPA’s list included 1,070 compounds identified in hydraulic fracturing fluid
7
and flowback or produced waters disclosed by nine operators between 2005 and 2010.
8
Compound names are presented as they are on the original list prepared by the EPA.
9
Only unique organic compounds were considered by the screening framework, so
10
279 inorganic compounds as well as 89 duplicate compounds were removed. Duplicates
11
occurred because of spelling variations or the use of synonyms or trade names.
12
Compounds tagged with stable isotopes were considered duplicates because the
13
un-tagged compound was also on the list. For some compound entries that described
14
general organic structures, subsequent entries that did not add additional specific
15
information on the class of compounds were also considered duplicates (e.g., “amine”
16
and “amine salt”). Finally, 19 compounds were classified as “other” and removed,
17
including large particulates (e.g., “instant coffee purchased off the shelf”), compounds
18
listed only by trade names with no CAS number or additional identifying information
19
available (e.g., “Econolite™ Additive”), and analytical parameters (e.g., “total organic
20
carbon”).
21
The EPA’s list of compounds did not report Chemical Abstract Service (CAS)
22
numbers. A 2011 Congressional report on chemicals used in hydraulic fracturing3 that
23
did report CAS numbers when available was referenced to identify CAS numbers for
24
compounds on the EPA list. SciFinder4 was used to search CAS numbers for the
25
remaining compounds not included on the 2011 Congressional report. Compounds for
26
which CAS numbers could not be identified were classified as “no data.”
27
Compounds were also identified using FracFocus reports acquired for Colorado
28
(7,772 reports), North Dakota (5,662 reports), Pennsylvania (4,312 reports), and Texas
29
(32,278 reports) as of November 2014.2 These states encompass the variety of
30
unconventional oil and gas formations being developed in the United States, and as of
31
2012, all four required disclosure on FracFocus.5 FracFocus is the most reliable source of
S2 32
data on compounds currently used in hydraulic fracturing, but there are some limitations
33
to the database. Compounds that are considered proprietary may not be included or
34
identified by CAS number on the FracFocus reports.5 The earliest FracFocus report
35
acquired was for a well completed in 2008, but our analysis indicates that compounds
36
were not consistently reported on FracFocus until 2011. Any compounds currently used
37
in fracturing fluids in states other than the four states considered were not screened.
38
Additionally, we noticed that some CAS numbers were incorrectly entered into
39
FracFocus (e.g., skipped a digit within the CAS number, or incorrect transcription of
40
some digits, such as switching the number “7” with “2”), which could result in the
41
under-prediction of the frequency of use of some compounds. Note that all compounds
42
identified from FracFocus reports had CAS numbers because unique CAS values were
43
used to generate the list of compounds.
44
Transport parameters were estimated for compounds with CAS numbers or
45
unique structures by the widely-used Estimation Program Interface (EPI) Suite software.6
46
Some CAS numbers were not recognized by EPI Suite. When a unique structure could
47
be identified for these compounds using several different databases,4, 7, 8 the compound
48
was manually entered into EPI Suite by drawing the structure. Compounds with CAS
49
numbers not recognized by EPI Suite and unknown or non-unique structures were
50
classified as “no data.” Unknown structures were compounds for which our database
51
searches did not identify a compound structure. Non-unique structures include general
52
compound classes (e.g, “amines”) and polymers (e.g, “acrylic polymers” or
53
“polyacrylamide”) in which a representative structure must be determined in order to
54
estimate transport parameters. A total of 337 compounds were classified as “no data”
55
and could not be analyzed by the screening framework. Entries classified in this group
56
included compound classes, groups of compounds identified by function in the fracturing
57
fluid (e.g. “organic surfactants”), polymers, and some compounds with no CAS number
58
or unique structure identified. Though there is no additional information identified on the
59
fate and transport of these compounds, those classified as “no data” are included as a
60
separate list to demonstrate the large variability of compounds potentially used in
61
fracturing fluids (Table S7). The large number of these compounds illustrates the
62
knowledge gaps that exist for the environmental behavior of some compounds being used
S3 63
in fracturing fluids. However, there is likely some redundancy where these entries are
64
represented by specifically-identified compounds for which fate and transport data are
65
available
66
A literature review of available degradation data was conducted for the
67
compounds for which EPI Suite returned estimated transport parameters. For
68
312 compounds, biodegradation and hydrolysis half-lives were determined from
69
published experimental data.6, 8-18 An additional 347 compounds without published
70
degradation data were screened using the time required for complete primary
71
biodegradation predicted by the BIOWIN 4 model within EPI Suite,6, 19 which calculated
72
a rating that corresponds to an expected degradation time range (Table S2).
73
In summary, a total of 996 unique hydraulic fracturing fluid organic compounds
74
were identified. Of these, 312 compounds (31%) had enough fate and transport data
75
available to screen using published degradation data (Tables S3-S5). An additional
76
347 compounds (35%) were screened using a predicted degradation time frame
77
(Table S6). Finally, 337 compounds (34%) were classified as “no data” and were not
78
screened because a CAS number or unique structure could not be identified for entry to
79
EPI Suite (Table S7).
80 81 82
Transport Time Calculations and Assumptions The transport time was calculated for scenarios of fast (vw of 1 m d-1 and n of 0.4)
83
and slow (vw of 0.01 m d-1 and n of 0.1) groundwater flow where vw is the groundwater
84
velocity and n is the aquifer porosity. For the fast and slow groundwater transport
85
scenarios, the calculated water travel times were 0.26 and 26 y, respectively.
86
Groundwater flow velocities can vary over many orders of magnitude – one review of
87
tracer data for 59 field studies of varying aquifer types reported average linear velocities
88
ranging from 0.0003 to 200 m d-1.20 The fast transport scenario is consistent with
89
velocities reported for alluvial deposits20 and represents a reasonable approximation for
90
release into a shallow alluvial aquifer. Faster groundwater velocities than assumed for
91
the fast transport scenario are uncommon, but a site with a higher velocity would likely
92
be more vulnerable to contamination.
S4 93
The distribution coefficient was estimated to include sorption of the neutral form
94
of the compound to organic matter and sorption of the cationic form of organic bases by
95
ion exchange:
96
𝐾𝑑 = 𝛼𝑛 𝐾𝑜𝑐 𝑓𝑜𝑐 + 𝛼𝑐 𝐾𝑑 𝑒𝑥
(1)
97
where αn is the neutral fraction of the organic compound, αc is the cationic fraction of
98
organic bases, Koc (L kgoc-1) is the organic carbon partition coefficient of the compound,
99
Kd ex (L kgsed-1) is the ion exchange coefficient, and foc is the fraction of organic carbon of
100
the sediment (assumed 0.001 kgoc kgsed-1). The Koc value was estimated by EPI Suite.6
101
The neutral fraction of the organic compound (protonated for an organic acid,
102
deprotonated for an organic base) is calculated as 1
103
∝𝑛 = 1−10(𝑝𝐻−𝑝𝐾𝑎)
104
∝𝑛 = 1 − 1−10(𝑝𝐻−𝑝𝐾𝑎)
1
for an organic acid
(2a)
for an organic base
(2b)
105
where pKa is the acidity constant and groundwater pH is assumed to be 7. The cationic
106
fraction of organic bases, αc, was calculated as
107
𝛼𝑐 = 1 − 𝛼𝑛
(3)
108
Permanently charged cations such as quaternary ammonium compounds were assumed to
109
have αn = 0. Compounds with aliphatic amino groups, but no reported pKa value, were
110
also assumed to have αn = 0 at pH 7, based on a likely pKa of > 8. Anionic surfactants
111
without a reported pKa, including organosulfates and alkylbenzenesulfonates,21 were also
112
assumed to have αn = 0.
113
While ionization can decrease organic matter sorption, ion exchange can reduce
114
the mobility of charged compounds. The relative significance of ion exchange to overall
115
sorption, however, is dependent on site-specific conditions including mineralogy and
116
groundwater composition. Assuming conditions consistent with an alluvial aquifer with
117
minimal clay content, we estimated Kd ex for 83 bases that were ≥10% ionized at pH 7.
118
An aquifer condition consistent with the fast transport scenario was selected for these
119
calculations because no compounds reached the setback distance without degradation to
120
10% during the slow transport scenario. Ion exchange was considered to be negligible
121
for ionized organic acids because anion exchange capacity of typical alluvial aquifer
122
sediments is relatively low.22, 23 Additionally, we assumed that dissolved organic matter
S5 123
would occupy the limited anion exchange sites present.24 The Kd ex of the protonated
124
bases was estimated using the relationship derived by Schwarzenbach et al.:23
125
𝐾𝑑𝑒𝑥 =
(𝐶𝐸𝐶+𝑉𝑣𝑖𝑐 [𝐶𝑙− ]𝐾𝑒𝑥 )𝐾𝑒𝑥 [𝑁𝑎+ ]+𝐾𝑒𝑥 [𝑅𝑁𝐻3 + ]
(4)
126
where the CEC is the cation exchange capacity of the aquifer material, Vvic is the volume
127
of near-surface water per mass of solid, and [RNH3+] is the concentration of the cationic
128
fraction of the organic base. The CEC was estimated to be 1 10-5 mol g-1 for a
129
permeable sand and gravel aquifer consistent with an alluvial formation.22 The [Cl-] and
130
[Na+] terms are the concentrations of chloride and sodium (assumed to be the dominant
131
inorganic ions) in the groundwater. For the groundwater composition, we assumed an
132
ionic strength of I = 0.005 M, which is reasonable for relatively dilute alluvial
133
groundwater,25, 26 corresponding to background ion concentrations of [Na+] = [Cl-] =
134
0.005 M. Finally, Kex quantifies the driving force of an organic compound to sorb to a
135
mineral surface due to the hydrophobic free energy advantage and is estimated using the
136
relationship presented by Cowan and White:27
137
1.1
𝐾𝑒𝑥 = 𝐶 𝑠𝑎𝑡 (𝐿)0.19 𝑤
(5)
138
where Cwsat (L) is the water saturation of the liquid or supercooled liquid hydrophobic
139
analogue of the organic base. The hydrophobic analogue was determined by entering a
140
corresponding structure without the ionized functional group into EPI Suite. Sometimes
141
the hydrophobic analogue structure was not identified by CAS number, in which case
142
estimates of the relevant properties (e.g., melting point and saturation) generated by
143
EPI Suite were used. When the hydrophobic analogue compound was liquid at 25 °C
144
(the temperature at which saturation was measured or estimated), the reported
145
experimental or estimated saturation was used for Cwsat (L). When the hydrophobic
146
analogue compound was solid at 25 °C, Cwsat (L) was determined by adjusting the
147
reported saturation for a hypothetical supercooled liquid.23
148
Several assumptions were made to simplify Equation (4). The product
149
Vvic[Cl-]Kex was assumed to be negligible compared to the CEC because Vvic was assumed
150
to be two orders of magnitude smaller than the CEC. Additionally, the concentration of
151
the cationic fraction of the organic base was assumed to be negligible compared to the
152
background sodium concentration. This is a reasonable assumption based on available
S6 153
analysis of produced waters, which report individual organic contaminant concentrations
154
of 3 Hydrocarbons, terpene processing byproducts Hydrotreated light petroleum distillate
142-82-5
EPA
4
Aerobic calculation
11
4.0
1E+01
no
0
64742-60-5
FF
88
BioHCwin prediction (aerobic)
6
11
7E+07
no
0.002
68476-44-8
FF
3
BioHCwin prediction (aerobic)
6
1.6
4E-02
no
0.002
68956-56-9
EPA,FF
3
BioHCwin prediction (aerobic)
6
3.2
2E+00
no
0.45
64742-47-8
EPA,FF
231
Aerobic calculation
8
5.3
2E+02
no
70.0
pKa
9.9
3.8
3.0
2.2
2.96
αe
0.0
0.0
0.0
S27
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Isobutane
75-28-5
FF
26
Aerobic
11
est. log Koc d 2.4
Isopentyl alcohol
123-51-3
EPA
15
Aerobic groundwater
11
1.2
Isopropylamine
75-31-0
EPA,FF
16
Aerobic calculation
11
1.0
Kerosene Kerosine, petroleum, hydrodesulfurized Lactic acid
8008-20-6
FF
22
Aerobic calculation
8
64742-81-0
EPA,FF
12
BioHCwin prediction (aerobic)
50-21-5
EPA,FF
13
Linalool
78-70-6
FF
Linseed oil
8001-26-1
Methane
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
2E-01
no
0.054
1E-02
no
0
8E+00
no
0.64
5.3
2E+02
no
0.12
6
5.3
2E+02
no
0.064
Aerobic calculation
8
-0.7
2E-07
no
1.3
12
Aerobic calculation
8
2.2
1E-01
no
0.002
FF
119
Groundwater calculation
11
13
1E+10
no
0.004
74-82-8
EPA,FF
70
Anaerobic
11
0.9
9E-03
yes
0.004
Methenamine
100-97-0
EPA,FF
1
Neutral hydrolysis (pH 7)
11
-1.6
2E-05
no
11.8
Methyl salicylate
119-36-8
EPA,FF
4
Aerobic calculation
11
2.4
3E-01
no
0.39
Methylcyclohexane
108-87-2
EPA
4
Aerobic calculation
11
3.1
1E+00
no
0
Methylene bis(thiocyanate)
6317-18-6
EPA,FF
0.1
Neutral hydrolysis
11
2.1
Morpholine
110-91-8
EPA,FF
10
Aerobic calculation
11
0.3
m-Terphenyl N,N,N-Trimethyloctadecan-1aminium chloride N,N-Dimethyldodecylamine-N-oxide N-[3-(Trimethoxysilyl) propyl]ethylenediamine n-Alkanes,C10-C18 Naphtha (petroleum), solvent-refined heavy Naphtha, petroleum, heavy catalytic reformed Naphtha, petroleum, hydrotreated heavy Natural gas condensates
92-06-8
EPA
50
Aerobic calculation
8
4.8
112-03-8
EPA
0.4
Aerobic calculation
8
3.1
1643-20-5
EPA
9
Aerobic calculation
11
1760-24-3
FF
28
Aerobic calculation
73138-29-1
EPA,FF
9
64741-92-0
FF
64741-68-0
10.6
3.9
9.9
1.0
0.0
1.0
1E-01
no
0.006
2E+00
no
0.008
6E+01
no
0
1E+00
no
0
3.4
3E+00
no
0
8
-0.1
9E-04
no
0.038
BioHCwin prediction (aerobic)
6
4.3
2E+01
no
0.11
39
Aerobic calculation
8
4.9
8E+01
no
0.004
EPA,FF
77
Aerobic calculation
8
2.9
7E-01
no
0.064
64742-48-9
EPA,FF
13
Aerobic calculation
8
4.9
8E+01
no
2.7
68919-39-1
FF
39
Aerobic calculation
8
2.5
3E-01
no
0.006
8.5
1.0
1.0
2.96
S28
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Nitrilotriacetic Acid
139-13-9
EPA,FF
17
Anaerobic sediment calculation
11
est. log Koc d -2.0
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
3.0
0.0
1E-09
no
0.034
10.2
1.0
1E+00
yes
0.002
5E-03
no
0.32
3E+00
no
0
8E+01
no
0
2E+01
no
0.004
Nitromethane
75-52-5
FF
184
Aerobic calculation
11
1.0
N-Methyl-2-pyrrolidone
872-50-4
EPA,FF
2
Aerobic calculation
11
0.7
N-Methyldiethanolamine
105-59-9
EPA
9
Aerobic calculation
11
-0.8
Nonane
111-84-2
EPA
11
Aerobic calculation
11
4.9
Nonylphenol (mixed)
84852-15-3
EPA,FF
20
Aerobic calculation
8
4.3
Orange oil
8028-48-6
FF
0.8
Aerobic
11
3.8
3E+00
no
0.22
O-Terphenyl
84-15-1
EPA
173
Aerobic calculation
8
4.8
6E+01
no
0
Paraffin oil Paraffin waxes and hydrocarbon waxes Pentaerythritol
8012-95-1
FF
12
BioHCwin prediction (aerobic)
6
5.3
2E+02
no
0.044
8002-74-2
EPA,FF
12
Aerobic calculation
8
8.8
7E+05
no
0.14
115-77-5
EPA
5
Aerobic calculation
11
-0.8
1E-04
no
0
Pentane
109-66-0
EPA,FF
5
Aerobic groundwater calculation
11
2.9
9E-01
no
0.038
8.5
11.1
14.1
8.2
1.0
1.0
1.0
Peroxyacetic acid
79-21-0
FF
0.3
Neutral hydrolysis (pH 7)
11
0.1
1E-03
no
0.026
Petroleum
8002-05-9
EPA,FF
62
Aerobic calculation
8
9.7
5E+06
no
0.19
Petroleum ether
8032-32-4
FF
6
BioHCwin prediction (aerobic)
6
4.5
3E+01
no
0.20
Petroleum gas oils
64741-90-8
EPA
46
Aerobic calculation
8
6.7
5E+03
no
0
Phenanthrene
85-01-8
EPA
5
Anaerobic sediment
11
3.9
4.35
7E+00
no
0
Phthalic acid Poly(oxy-1,2-ethanediyl), .alpha.[(1,1,3,3-tetramethylbutyl)phenyl].omega.-hydroxyPolyethylene glycol nonylphenyl ether Polyoxyethylene lauryl ether
88-99-3
FF
17
Anaerobic
11
0.6
1.07
2E-07
no
0.002
9036-19-5
FF
50
Aerobic calculation
8
2.3
2E-01
no
0.014
9016-45-9
EPA,FF
43
Aerobic calculation
11
2.7
5E-01
no
12.2
9002-92-0
FF
14
Aerobic calculation
11
1.9
9E-02
no
0.018
Polysorbate 20
9005-64-5
FF
24
Anaerobic calculation
11
-1.7
2E-05
no
1.4
Polysorbate 80
9005-65-6
EPA,FF
71
Aerobic calculation
11
-0.2
6E-04
yes
12.6
Potassium acetate
127-08-2
EPA,FF
7
Aerobic calculation
8
-1.9
1E-05
no
2.5
0
2.8
0.9
0.0
S29
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Propane
74-98-6
EPA,FF
99
Aerobic
11
est. log Koc d 2.0
Propylene carbonate
108-32-7
EPA,FF
4
Aerobic calculation
11
p-Terphenyl (1,1':3',1''-Terphenyl) Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides Quaternary ammonium compounds, dicoco alkyldimethyl, chlorides Quaternary ammonium compounds, trimethyltallow alkyl, chlorides Quaternium-15 Raffinates, petroleum, sorption process Residual oils, petroleum, solventrefined Residues, petroleum, catalytic reformer fractionator Rosin Silicic acid (H4SiO4), tetramethyl ester Sodium 2-mercaptobenzothiolate
92-94-4
EPA
7
BioHCwin prediction (aerobic)
6
68424-85-1
EPA,FF
10
Aerobic calculation
17
3.0
61789-77-3
EPA,FF
181
Aerobic calculation
8
8030-78-2
EPA
39
Aerobic calculation
4080-31-3
EPA,FF
1
64741-85-1
EPA,FF
64742-01-4
exp. log Koc d
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
1E-01
yes
0.064
0.5
3E-03
no
3.7
5.2
2E+02
no
0
1.0
1E-03
no
13.2
4.5
1.0
1E+00
yes
4.7
8
3.0
1.0
1E+00
no
0
Aerobic calculation
11
0.6
1.0
1E+00
no
0.014
17
BioHCwin prediction (aerobic)
6
6.9
8E+03
no
1.9
EPA
190
BioHCwin prediction (aerobic)
6
13
9E+09
no
0
64741-67-9
EPA,FF
15
BioHCwin prediction (aerobic)
6
3.9
7E+00
no
0.23
8050-09-7
EPA,FF
50
Aerobic calculation
8
3.7
5E+00
no
0.040
681-84-5
EPA
2
Hydrolysis, pH unspecified
11
-1.7
2E-05
no
0
2492-26-4
EPA
23
Aerobic calculation
8
-0.4
2E-04
no
0
pKa
αe
4.35
7
0.5
Sodium acetate
127-09-3
EPA,FF
2
Aerobic calculation
8
-1.9
1E-05
no
2.0
Sodium alkylbenzene sulfonate
68411-30-3
FF
8
Aerobic calculation
8
2.0
0 0.0
1E-04
no
0.004
Sodium dodecyl sulfate
151-21-3
FF
8
Aerobic calculation
11
2.0
0.0
9E-05
no
0.002
Sodium dodecylbenzenesulfonate
25155-30-0
FF
39
Aerobic
11
2.0
0.0
1E-04
yes
0.002
Sodium formate Solvent naphtha (petroleum), light aliphatic Solvent naphtha, petroleum, heavy aliph. Solvent naphtha, petroleum, light arom.
141-53-7
EPA,FF
6
Aerobic calculation
8
-2.2
6E-06
no
0.89
64742-89-8
FF
39
Aerobic calculation
8
4.0
1E+01
no
0.008
64742-96-7
EPA,FF
14
BioHCwin prediction (aerobic)
6
5.8
7E+02
no
2.4
64742-95-6
EPA,FF
77
Aerobic calculation
8
2.9
7E-01
no
1.6
2.96
S30
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Sorbic acid
110-44-1
FF
5
Aerobic calculation
11
est. log Koc d 0.9
Sorbitan stearate Sorbitan, mono-(9Z)-9-octadecenoate (Sorbitan monooleate) Stoddard solvent
1338-41-6
FF
14
Aerobic calculation
8
3.3
1338-43-8
EPA,FF
20
Aerobic calculation
8
3.2
8052-41-3
EPA,FF
9
BioHCwin prediction (aerobic)
6
Stoddard solvent IIC Terpenes and terpenoids, sweet orange-oil Tetradecane Tetradecyl dimethyl benzyl ammonium chloride Tetraethylene glycol Tetrakis(hydroxymethlyl) Phosphonium Sulfate Thioglycolic Acid
64742-88-7
EPA,FF
9
BioHCwin prediction (aerobic)
68647-72-3
EPA,FF
17
629-59-4
FF
139-08-2
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
4.8
0.0
4E-05
no
0.068
2E+00
no
0.99
2E-03
no
20.7
4.3
2E+01
no
0.22
6
4.3
2E+01
no
0.35
Aerobic calculation
8
3.8
6E+00
no
5.7
8
Aerobic calculation
8
6.2
2E+03
no
0.91
EPA,FF
4
Aerobic calculation
11
3.0
1E+00
no
2.8
112-60-7
EPA,FF
53
Aerobic calculation
11
-1.3
5E-05
yes
0.002
55566-30-8
EPA,FF
23
Anaerobic calculation
18
-11
1.0
1E+00
no
9.5
68-11-1
EPA,FF
17
Aerobic calculation
11
0.2
3.6
0.0
6E-07
no
1.9
Thiourea
62-56-6
EPA,FF
19
Anaerobic sediment
11
0.6
2.1
0.0
4E-03
no
0.15
trans-Squalene
111-02-4
EPA
2
BioHCwin prediction (aerobic)
6
12
2E+09
no
0
Tributyl phosphate
126-73-8
EPA
13
Aerobic calculation
8
3.2
2E+00
no
0
7E+02
no
0.88
9E-01
no
5.6
0.0
1.0
0.85
Tridecane
629-50-5
FF
3
Aerobic calculation
11
5.8
Triethanolamine
102-71-6
EPA,FF
6
Aerobic calculation
11
-0.5
Triethylene Glycol
112-27-6
EPA,FF
9
Aerobic
10
-1.0
9E-05
no
2.7
Triisobutylene
7756-94-7
FF
9
BioHCwin prediction (aerobic)
6
5.2
2E+02
no
0.002
Triisopropanolamine
122-20-3
EPA,FF
14
Aerobic sediment
11
-0.6
8.1
0.9
9E-01
no
0.82
Trimethylamine
75-50-3
FF
0.8
Anaerobic calculation
11
0.9
9.8
1.0
8E+00
no
1.5
Trimethylbenzene
25551-13-7
EPA
4
BioHCwin prediction (aerobic)
6
3.0
9E-01
no
0
Trisodium citrate
68-04-2
EPA
9
Aerobic calculation
8
-0.4
4E-04
no
0
Undecane
1120-21-4
EPA,FF
104
Aerobic calculation
11
5.0
1E+02
no
1.7
Urea
57-13-6
EPA,FF
3
Anaerobic calculation
11
-0.3
6E-04
no
0.91
7.8
0.9
2.82
0.5
0.1
0.0
S31
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
White mineral oil, petroleum
8042-47-5
EPA,FF
6
BioHCwin prediction (aerobic)
6
a
est. log Koc d 4.5
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
3E+01
no
6.2
Source(s) by which compound was identified for the screening framework: list compiled by the EPA1 (EPA) or reported on FracFocus2 (FF). b “Calculation” noted for compounds for which the half-life was obtained by fitting first-order kinetics to compound removal data from biodegradability screening tests. c Corresponding references for degradation data sources. d Estimated by EPI Suite,6 experimental values from software database included when available. e Protonated fraction of ionized species calculated according to eq (2) or assumed for likely ions without reported pka. f Sorption distribution coefficient, Kd, calculated according to eq (1). g Indicates whether or not compound was predicted to have ≥10% of the initial concentration remaining at a transport distance of 94 meters. Results shown for fast transport scenario. h Percentage of FracFocus reports identifying use of compound out of 50,024 reports acquired for the states of Colorado, North Dakota, Pennsylvania, and Texas.
S32
Table S6. Screening framework data for compounds screened using the time required for complete primary biodegradation in an aerobic aquatic environment predicted by the BIOWIN 4 model.6 compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
0.0003
-0.2
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
6E-04
no
0
4E+00
no
0.83
Phosphine
7803-51-2
EPA
3.8
days
(2,3-dihydroxypropyl)trimethylammonium chloride
34004-36-9
FF
3.9
days
-3.2
(C10-C16-Alkyl)dimethylamines, N-oxides
70592-80-2
FF
3.8
days
2.9
8E-01
no
0.042
70714-66-8
EPA,FF
2.1
months
-6.2
6E-10
yes
0.054
68334-55-4
FF
3.7
days to weeks
1.2
1.0
1E+00
no
0.002
61789-39-7
EPA
4.2
days
-1.7
1.0
1E+00
no
0
68139-30-0
EPA,FF
4.0
days
-0.9
1E-04
no
0.63
1-(1-naphthylmethyl)quinolinium chloride
65322-65-8
EPA,FF
3.4
days to weeks
-0.3
1E+00
no
0.10
1,2,4-Butanetricarboxylic acid, 2-phosphono-
37971-36-1
EPA,FF
4.5
hours to days
-0.7
2E-04
no
0.36
1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol
4719-04-4
EPA,FF
3.1
weeks
-2.7
2E-06
no
0.43
1,1,1-Trifluorotoluene
98-08-8
EPA
3.4
days to weeks
2.6
4E-01
no
0
6132-04-3
EPA
4.6
hours to days
-1.2
7E-05
no
0
2634-33-5
EPA,FF
3.6
days to weeks
1.0
1E-02
no
2.4
138879-94-4
EPA,FF
3.9
days
-13.1
1.0
1E+00
no
0.76
1.0
1E+01
no
0.12
1.0
3E-01 2E+01
no no
0 0
[[(Phosphonomethyl)imino]bis[2,1ethanediylnitrilobis(methylene)]] tetrakis phosphonic acid ammonium salt [2-hydroxy-3-(tridecyloxy)propyl] trimethylammonium chloride 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,Ndimethyl-, N-coco acyl derivs., chlorides, sodium salts 1-Propanaminium, N-(3-aminopropyl)-2-hydroxy-N,Ndimethyl-3-sulfo-, N-coco acyl derivs., inner salts
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trisodium salt, dihydrate 1,2-Benzisothiazolin-3-one 1,2-Ethanediaminium, N, N'-bis[2-[bis(2hydroxyethyl)methylammonio]ethyl]-N,N'bis(2hydroxyethyl)-N,N'-dimethyl-,tetrachloride
1.0
1.0
1,3-Dimethylbutylamine
108-09-8
FF
3.7
days to weeks
1.8
1,4-Dichlorobutane 1,6-Hexanediamine dihydrochloride
110-56-5 6055-52-3
EPA EPA
3.5 3.6
days to weeks days to weeks
2.4 0.1
1-[2-(2-Methoxy-1-methylethoxy)1-methylethoxy]-2-propanol
20324-33-8
EPA
3.7
days to weeks
0.1
1E-03
no
0
1-3-Dimethyladamantane
702-79-4
EPA
3.3
days to weeks
4.2
2E+01
no
0
10.7
S33
compound 1-Benzylquinolinium chloride
CAS
sourcea
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c days to weeks
-1.3
15619-48-4
EPA,FF
3.5
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
1.0
1E+00
no
4.6
d
1-Butoxy-2-propanol
5131-66-8
FF
4.0
days
1.0
9E-03
no
1.1
1-Deoxy-1-[methyl(1-oxododecyl)amino]-D-glucitol
87246-72-8
FF
4.4
hours to days
0.9
7E-03
no
0.066
1-Dodecanesulfonic acid, hydroxy-, sodium salt
128824-30-6
FF
3.8
days
0.2
2E-06
no
0.068
1-Octadecanamine, acetate (1:1)
2190-04-7
FF
3.8
days
5.2
1E+02
no
0.086
1-Propanol, 2-butoxy-
15821-83-7
FF
4.0
days
1.0
9E-03
no
0.81
2-(Hydroxymethylamino)ethanol
34375-28-5
EPA
4.0
days
-1.2
7E-05
no
0
2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-
24634-61-5
EPA,FF
4.3
hours to days
-1.1
9E-05
no
0.018
2,2'-(Octadecylimino)diethanol
10213-78-2
EPA
3.6
days to weeks
3.8
7E+00
no
0
2,2'-[Ethane-1,2-diylbis(oxy)]diethanamine
929-59-9
EPA
3.7
days to weeks
-0.5
5E+00
no
0
2,2'-Azobis-{2-(imidazlin-2-yl)propane dihydrochloride
27776-21-2
EPA,FF
3.3
days to weeks
2.8
6E-01
no
0.002
2,2-Dibromopropanediamide
73003-80-2
EPA,FF
3.8
days
1.1
1E-02
no
0.078
2,5 Dibromotoluene
615-59-8
EPA
3.1
weeks
3.7
6E+00
no
0
2,6,8-Trimethyl-4-nonanol
123-17-1
FF
3.7
days to weeks
3.0
1E+00
no
0.018
2-Benzylisoquinolinium chloride
35674-56-7
FF
3.5
days to weeks
-1.3
1.0
1E+00
no
0.002
2-Butanone oxime
96-29-7
EPA
3.7
days to weeks
0.5
1.0
4E-03
no
0
2-Butoxyacetic acid
2516-93-0
EPA
4.3
hours to days
0.5
3E-03
no
0
2-Butoxyethanol phosphate
78-51-3
EPA
4.5
hours to days
2.8
7E-01
no
0
2-Di-n-butylaminoethanol
102-81-8
EPA
4.0
days
1.9
8E-02
no
0
2-Dodecylbenzenesulfonic acid
40139-72-8
FF
3.5
days to weeks
3.1
1E-03
no
1.2
2-Ethoxynaphthalene
93-18-5
EPA
3.7
days to weeks
3.0
1E+00
no
0
2-Ethyl-2-hexenal
645-62-5
EPA
4.1
days
2.1
1E-01
no
0
2-Fluorobiphenyl
321-60-8
EPA
3.6
days to weeks
3.4
3E+00
no
0
2-Fluorophenol
367-12-4
EPA
3.7
days to weeks
2.0
1E-01
no
0
2-Hydroxyethyl acrylate
818-61-1
EPA
4.0
days
0.3
2E-03
no
0
2-Hydroxy-N,N-bis(2-hydroxyethyl)-Nmethylethanaminium chloride
7006-59-9
FF
4.0
days
-3.7
1E+00
no
0.88
0.0
1.0
12.5
0.0
8.7
1.0
1.0
S34
2-Methyl-2-nitropropane-1,3-diol
77-49-6
FF
3.8
days
est. log Koc d -0.3
2-Methyl-3-butyn-2-ol
115-19-5
EPA
3.6
days to weeks
0.7
5E-03
no
0
2-Methylquinoline hydrochloride
62763-89-7
EPA,FF
3.5
days to weeks
-0.9
1E-04
no
0.002
2-Monobromo-3-nitrilopropionamide
1113-55-9
EPA,FF
3.8
days
1.1
1E-02
no
2.1
2-Phosphonobutane-1,2,4-tricarboxylic acid, potassium salt
93858-78-7
EPA,FF
4.5
hours to days
-2.8
2E-06
no
0.10
2-Propanol, aluminum salt
555-31-7
EPA
3.6
days to weeks
0.8
6E-03
no
0
7398-69-8
EPA,FF
3.6
days to weeks
-0.5
1.0
1E+01
no
0.77
26062-79-3
EPA,FF
3.6
days to weeks
-0.5
1.0
1E+01
no
0.024
2-Propenoic acid, ammonium salt
10604-69-0
FF
3.7
days to weeks
-0.6
2E-04
no
2.1
2-Propoxyethanol
2807-30-9
EPA
3.8
days
0.5
3E-03
no
0
3,4,4-Trimethyl oxazolidine
75673-43-7
FF
3.2
weeks
0.8
7E-03
no
1.9
compound
2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride 2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride, homopolymer
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
5E-04
no
0.002
3-Bromo-1-propanol
627-18-9
EPA
3.8
days
0.9
8E-03
no
0
3-Chloro-2-hydroxypropyltrimethyl ammonium chloride
3327-22-8
FF
3.6
days to weeks
-2.1
1.0
5E+00
no
0.83
3-Dimethylaminopropylamine
109-55-7
FF
3.5
days to weeks
0.6
1.0
2E+01
no
0.022
3-Methoxypropylamine
5332-73-0
FF
3.8
days
0.6
4E-03
no
0.010
4,4-Dimethyloxazolidine
51200-87-4
FF
3.6
days to weeks
0.7
6E-03
no
1.9
4,6-Dimethyl-2-heptanone
19549-80-5
FF
3.6
days to weeks
2.5
3E-01
no
0.030
4-Dodecylbenzenesulfonic acid
121-65-3
EPA
3.6
days to weeks
3.6
0.0
4E-03
no
0
4-Ethyl-4-hexadecylmorpholinium ethyl sulfate
78-21-7
FF
3.4
days to weeks
4.3
0.0
2E-02
no
1.4
4-Ethyloct-1-yn-3-ol (Ethyloctynol)
5877-42-9
EPA,FF
4.0
days
2.1
1E-01
no
0.030
4-Nitroquinoline-1-oxide
56-57-5
EPA
3.5
days to weeks
1.7
6E-02
no
0
5-Chloro-2-methyl-3(2H)-isothiazolone with 2-methyl-3(2H)-isothiazolone
55965-84-9
FF
3.7
days to weeks
0.4
3E-03
no
0.53
6-Methylquinoline
91-62-3
EPA
3.6
days to weeks
2.1
1E-01
no
0
9-Octadecenamide,N,N-bis(2-hydroxyethyl)-, (9Z)-
93-83-4
FF
4.0
days
3.2
1E+00
no
0.32
5.3
0.0
S35
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
3.2
0.0
6E-07
no
0.002
d
Acetic acid, 2-iodo-
64-69-7
FF
4.0
days
0.6
Acetic acid, cobalt(2+) salt
71-48-7
EPA,FF
3.6
days to weeks
0.1
1E-03
no
0.48
Acetonitrile, 2,2',2''-nitrilotris-
7327-60-8
EPA
3.2
weeks
0.9
8E-03
no
0
Acetyltriethyl citrate
77-89-4
EPA,FF
4.2
days
1.5
3E-02
no
0.67
Acid Blue 1
129-17-9
FF
2.8
weeks
-2.1
8E-06
no
0.056
Acid Red 1
3734-67-6
FF
3.4
days to weeks
0.4
2E-03
no
0.36
Acid Red 33
3567-66-6
FF
3.2
weeks
0.3
2E-03
no
0.002
Acid Violet 12
6625-46-3
FF
3.4
days to weeks
0.5
3E-03
no
0.36
Alcohols, C10-14, ethoxylated
66455-15-0
FF
3.8
days
3.6
4E+00
no
2.1
Alcohols, C10-16, ethoxylated
68002-97-1
EPA,FF
3.7
days to weeks
1.6
4E-02
no
6.4
Alcohols, C11-14-iso-, C13-rich, ethoxylated propoxylated
78330-23-1
FF
3.8
days
4.3
2E+01
no
0.006
Alcohols, C12-13, ethoxylated
66455-14-9
FF
3.8
days
4.1
1E+01
no
0.21
Alcohols, C12-14, ethoxylated
68439-50-9
FF
3.8
days
4.1
1E+01
no
3.9
Alcohols, C12-14-secondary, ethoxylated
84133-50-6
FF
3.6
days to weeks
1.9
8E-02
no
5.0
Alcohols, C12-15, ethoxylated
68131-39-5
FF
3.6
days to weeks
1.9
9E-02
no
0.088
Alcohols, C12-16, ethoxylated
68551-12-2
FF
3.8
days
4.1
1E+01
no
19.0
Alcohols, C12-18, ethoxylated propoxylated
69227-21-0
FF
3.8
days
4.1
1E+01
no
0.012
Alcohols, C14-15, ethoxylated
68951-67-7
FF
3.8
days
4.7
5E+01
no
9.5
Alcohols, C6-12, ethoxylated
68439-45-2
FF
3.7
days to weeks
0.9
7E-03
no
0.84
Alcohols, C8-10
85566-12-7
FF
4.1
days
2.2
1E-01
no
0.048
Alcohols, C8-10, ethoxylated
71060-57-6
FF
3.9
days
3.0
1E+00
no
0.002
Aldol (3-hydroxybutanal)
107-89-1
EPA
4.0
days
-0.1
8E-04
no
0
1.56
Aliphatic alcohol polyglycol ether
68015-67-8
EPA,FF
3.9
days
3.02
1E+00
no
0.016
Aliphatic hydrocarbon (naphthalenesulfonic acid, sodium salt, isopropylated)
68442-09-1
EPA
3.4
days to weeks
0.7
6E-03
no
0
Alkylbenzenesulfonate, linear
18777-53-2
EPA
3.8
days
4.0
1E-02
no
0
0.0
S36
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Alpha-C11-15-sec-alkyl-omega-hydroxypoly (oxy-1,2-ethanediyl)
68131-40-8
EPA,FF
3.6
days to weeks
1.6
4E-02
no
0.84
alpha-Lactose monohydrate
5989-81-1
FF
4.4
hours to days
-3.0
1E-06
no
0.30
1E+00
no
0.022
Amides, coco, N-[3-(dimethylamino)propyl]
68140-01-2
EPA,FF
3.6
days to weeks
3.3
Amides, coco, N-[3-(dimethylamino)propyl], alkylation products with sodium 3-chloro-2-hydroxypropanesulfonate
1.0
70851-08-0
FF
3.7
days to weeks
-0.3
5E-04
no
0.29
Amides, coco, N-[3-(dimethylamino)propyl], N-oxides
68155-09-9
EPA
3.9
days
1.6
4E-02
no
0
Amides, tall-oil fatty, N,N-bis(hydroxyethyl)
68155-20-4
EPA,FF
4.0
days
3.2
1E+00
no
5.8
Amines, C14-18; C16-18-unsaturated, alkyl, ethoxylated
68155-39-5
EPA
3.5
days to weeks
4.3
1.0
1E+00
no
0
Amines, C8-18 and C18-unsatd. alkyl
68037-94-5
EPA
4.0
days
2.5
1.0
3E+01
no
0
Amines, coco alkyl, acetate
61790-57-6
EPA
3.8
days
2.4
1.0
8E+00
no
0
Amines, coco alkyl, ethoxylated
61791-14-8
EPA,FF
3.7
days to weeks
1.9
1.0
1E+00
no
2.0
Amines, ditallow alkyl, acetates
71011-03-5
FF
3.6
days to weeks
8.7
5E+05
no
0.020
Amines, hydrogenated tallow alkyl, acetates
61790-59-8
FF
3.6
days to weeks
4.1
1E+01
no
0.024
Amines, hydrogenated tallow alkyl, ethoxylated
61790-82-7
FF
3.5
days to weeks
3.5
1.0
1E+00
no
0.002
Amines, N-coco alkyltrimethylenedi-
61791-63-7
FF
3.9
days
6.7
1.0
6E+00
no
0.004
Amines, tallow alkyl, acetates
61790-60-1
FF
3.6
days to weeks
3.9
9E+00
no
0.074
1E+00
no
3.6
2E-01
no
0
8E-10
no
0.85
Amines, tallow alkyl, ethoxylated
61791-26-2
FF
3.5
days to weeks
3.4
Amines, tallow alkyl, ethoxylated, acetates (salts)
68551-33-7
EPA
3.4
days to weeks
2.3
1.0
Aminotrimethylene phosphonic acid
6419-19-8
EPA,FF
3.1
weeks
-1.0
Aminotrimethylenephosphonic acid potassium salt
27794-93-0
FF
3.1
weeks
-3.7
2E-07
no
0.004
Ammonium C6-C10 alcohol ethoxysulfate
68187-17-7
EPA,FF
3.8
days
1.9
8E-02
no
0.30
Ammonium citrate
7632-50-0
EPA,FF
4.2
days
-3.2
7E-07
no
0.006
Ammonium citrate dibasic
3012-65-5
FF
3.8
days
-2.3
5E-06
no
0.10
Ammonium lactate
515-98-0
FF
3.8
days
-1.8
1E-05
no
0.35
Ampicillin
69-53-4
FF
4.0
days
0.8
7E-01
no
0.10
Basic Violet 10
81-88-9
FF
2.9
weeks
1.2
2E-02
no
0.008
1.9
7.3
0.0
0.7
S37
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
d
Benzenesulfonic acid, (1-methylethyl)-, ammonium salt
37475-88-0
EPA,FF
3.5
days to weeks
1.2
0.0
2E-05
no
0.002
Benzenesulfonic acid, (1-methylethyl)-, sodium salt (1:1)
28348-53-0
FF
3.5
days to weeks
0.1
0.0
1E-06
no
0.010
Benzenesulfonic acid, C10-16-alkyl derivs., potassium salts
68584-27-0
EPA,FF
3.6
days to weeks
2.6
0.0
4E-04
no
0.30
90218-35-2
FF
3.3
days to weeks
3.4
0.0
3E-03
no
0.008
46830-22-2
EPA
3.7
days to weeks
0.6
1.0
2E+01
no
0
Benzyldimethyldodecylammonium chloride
139-07-1
FF
3.6
days to weeks
2.5
1.0
1E+00
no
0.020
Benzyldimethylhexadecylammonium chloride
122-18-9
FF
3.6
days to weeks
3.5
1.0
1E+00
no
0.026
Benzylsuccinic acid
884-33-3
EPA
4.3
hours to days
0.9
8E-03
no
0
Benzenesulfonic acid, dodecyl-, branched, compds. with 2propanamine Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)ammonium chloride
Benzyltrimethylammonium chloride
56-93-9
FF
3.6
days to weeks
-0.4
1.0
1E+01
no
0.47
Bicine
150-25-4
EPA,FF
4.0
days
-2.5
0.0
3E-09
no
0.004
Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt
119616-38-5
FF
3.4
days to weeks
-1.0
1E-04
no
0.004
Bis(1-methylethyl)naphthalenesulfonic acid, cyclohexylamine salt
68425-61-6
EPA,FF
3.1
weeks
3.9
0.0
7E-03
no
0.004
Bis(tridecyl) sodium sulfosuccinate
2673-22-5
FF
4.2
days
5.8
0.0
6E-01
no
1.1
35657-77-3
EPA,FF
2.0
months
-4.0
1E-07
yes
1.2
1E+00
no
2.0
1E+02
no
0
3E-04
no
0.020
2E+10
no
0.004
Bishexamethylenetriamine penta methylene phosphonic acid Bronopol
52-51-7
EPA,FF
3.7
days to weeks
0.0
C.I. Pigment orange 5
3468-63-1
EPA
3.1
weeks
5.1
1.0
C10-C16 (Alkyl) benzenesulfonic acid-triethanolamine salt
68584-25-8
FF
3.4
days to weeks
2.4
Canola oil
120962-03-0
FF
4.1
days
13
Caprylamidopropyl Betaine
73772-46-0
FF
4.3
hours to days
-0.7
1E+00
no
0.018
Castor oil
8001-79-4
FF
4.4
hours to days
10
1E+07
no
0.70
Cetyl trimethyl ammonium bromide
57-09-0
EPA
3.6
days to weeks
2.6
4E-01
no
0
Chromium (III) acetate
1066-30-4
EPA
3.5
days to weeks
-0.1
8E-04
no
0
Coco dimethylamine oxide
61788-90-7
FF
3.8
days
3.4
3E+00
no
0.17
Coco-betaine
68424-94-2
EPA
4.1
days
1.4
3E-02
no
0
Coconut oil
8001-31-8
FF
4.4
hours to days
9.7
5E+06
no
0.008
0.0
1.0
S38
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Complex substituted keto-amine
143106-84-7
EPA
2.6
weeks to months
4.0
1E+01
no
0
Cremophor(R) EL
61791-12-6
EPA,FF
3.6
days to weeks
1.3
2E-02
no
1.8
Crissanol A-55
31726-34-8
EPA,FF
3.7
days to weeks
0.3
2E-03
no
4.3
Cured silicone rubber-polydimethylsiloxane
63148-62-9
EPA,FF
3.4
days to weeks
7.13
1E+04
no
1.6
D-(-)-Lactic acid
10326-41-7
EPA
4.2
days
-0.7
1E-07
no
0
Daidzein
486-66-8
FF
3.6
days to weeks
2.9
8E-01
no
0.004
Dapsone
80-08-0
EPA,FF
3.3
days to weeks
1.4
3E-02
no
0.028
Decamethylcyclopentasiloxane
541-02-6
FF
3.3
days to weeks
7.0
9E+03
no
0.11
Decyldimethyl amine
1120-24-7
EPA,FF
3.6
days to weeks
3.3
1.0
4E+01
no
0.70
D-Glucitol
50-70-4
EPA,FF
4.4
hours to days
-1.6
13.6
1.0
2E-05
no
0.30
D-Gluconic acid
526-95-4
EPA,FF
4.6
hours to days
-1.7
-3.6
0.0
5E-16
no
0.032
D-Glucose
50-99-7
EPA
4.2
days
-1.8
12.9
1.0
2E-05
no
0
Diammonium bis[carbonato-O]dihydroxyzirconate
68309-95-5
FF
3.4
days to weeks
-1.6
1.0
1E+00
no
0.006
3.8
0.0
2.4
0.0
Didecyl-methyl-oxido-azanium
100545-50-4
FF
3.9
days
5.3
2E+02
no
0.032
Diethylenetriaminepenta(methylene-phosphonic acid)
15827-60-8
EPA,FF
2.2
months
-4.5
3E-08
yes
0.16
Diethylenetriaminepenta(methylenephosphonic acid) sodium salt
22042-96-2
EPA,FF
2.2
months
-9.7
2E-13
yes
0.068
Diisopropylnaphthalenesulfonic acid
28757-00-8
EPA
3.3
days to weeks
2.5
3E-04
no
0
68937-55-3
FF
3.2
weeks
3.2
2E+00
no
0.99
2610-11-9
FF
3.1
weeks
2.6
4E-01
no
0.16
Di-secondary-butylphenol
5510-99-6
EPA
3.5
days to weeks
3.5
3E+00
no
0
Disodium dodecyl(sulphonatophenoxy)benzenesulphonate
28519-02-0
EPA
3.4
days to weeks
2.8
6E-04
no
0
Disodium ethylenediaminediacetate
38011-25-5
EPA,FF
4.5
hours to days
-2.6
3E-06
no
1.5
Disodium ethylenediaminetetraacetate dihydrate
6381-92-6
EPA
4.4
hours to days
-5.9
1E-09
no
0
Dodecene-1-sulfonic acid, sodium salt
30965-85-6
FF
3.9
days
1.5
0.0
3E-05
no
0.068
Dodecylbenzene sulfonic acid salts
42615-29-2
EPA,FF
3.8
days
4.0
0.0
1E-02
no
0.52
Dimethylsiloxane, propylene oxide/ethylene oxide block copolymer Direct Red 81
0.0
0.0
S39
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
4E-03
no
1.5
d
Dodecylbenzene sulfonic acid, monoethanolamine salt
26836-07-7
EPA,FF
3.6
days to weeks
3.6
Dodecylbenzene sulphonic acid, morpholine salt
12068-08-5
EPA,FF
3.4
days to weeks
4.0
9E+00
no
0.006
EO-C7-9-iso; C8 rich alcohols
78330-19-5
EPA,FF
3.4
days to weeks
0.8
6E-03
no
2.4
EO-C9-11-iso; C10 rich alcohols
78330-20-8
EPA,FF
3.8
days
3.5
3E+00
no
2.3
1E+01
no
0
1E+00
no
0.008
Epoxy resin
61788-97-4
EPA
2.7
weeks to months
4.1
Erucic amidopropyl dimethyl betaine
149879-98-1
EPA,FF
4.0
days
2.7
Ethanol, 2,2,2-nitrilotris-, tris(dihydrogen phosphate) (ester), sodium salt
68171-29-9
FF
3.0
weeks
-2.5
3E-06
no
0.022
Ethanol, 2,2'-iminobis-, N-coco alkyl derivs., N-oxides
61791-47-7
EPA
4.0
days
1.8
6E-02
no
0
25446-78-0
EPA,FF
3.5
days to weeks
1.6
4E-05
no
0.078
68649-44-5
FF
3.3
days to weeks
-0.4
4E-04
no
0.12
Ethanolamine
141-43-5
EPA,FF
3.9
days
-0.2
1E+00
no
2.3
Ethanol, 2-[2-[2-(tridecyloxy)ethoxy]ethoxy]-, hydrogen sulfate, sodium salt Ethanol, 2-amino-, reaction products with ammonia, byproducts from, phosphonomethylated
1.0
0.0
9.5
1.0
Ethanolamine hydrochloride
2002-24-6
FF
3.8
days
-2.2
7E-06
no
0.088
Ethoxylated fatty acid, coco, reaction product with ethanolamine
61791-08-0
EPA,FF
3.6
days to weeks
-0.7
2E-04
no
1.4
Ethoxylated propoxylated C12-14 alcohols
68439-51-0
EPA,FF
3.8
days
4.1
1E+01
no
10.4
Ethoxylated sorbitan trioleate
9005-70-3
EPA
3.7
days to weeks
11
1E+05
no
0
Ethylacetoacetate
141-97-9
EPA
3.9
days
1.2
2E-02
no
0
Ethylcellulose
9004-57-3
EPA
3.1
weeks
5.3
2E+02
no
0
0.0
Ethylene glycol diethyl ether
629-14-1
EPA
3.7
days to weeks
1.1
1E-02
no
0
Ethylene glycol dimethyl ether
110-71-4
EPA
3.7
days to weeks
0.6
4E-03
no
0
Ethyllactate
687-47-8
EPA
4.0
days
0.3
2E-03
no
0
Fatty acids Fatty acids, C18-unsatd., dimers, compds. with diethylenetriamine-tall-oil fatty acid reaction products
67254-79-9
EPA
4.1
days
4.4
2E+01
no
0
68647-57-4
FF
4.0
days
10
1E+07
no
0.006
Fatty acids, C18-unsatd., dimers, ethoxylated propoxylated
68308-89-4
FF
3.5
days to weeks
6.6
4E+03
no
0.99
Fatty acids, coco, ethoxylated
61791-29-5
FF
3.8
days
1.9
7E-02
no
0.42
S40
compound Fatty acids, coco, reaction products with diethylenetriamine and soya fatty acids, ethoxylated, chloromethane-quaternized Fatty acids, tall oil reaction products w/acetophenone, formaldehyde & thiourea Fatty acids, tall-oil, reaction products with diethylenetriamine
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
68604-75-1
FF
3.2
weeks
4.5
3E+01
no
0.002
68188-40-9
EPA,FF
3.6
days to weeks
4.9
8E+01
no
0.71
61790-69-0
EPA
3.6
days to weeks
2.8
6E-01
no
0
Fatty acids, tallow, sodium salts
8052-48-0
EPA
4.1
days
2.3
2E-01
no
0
Fatty quaternary ammonium chloride
61789-68-2
EPA
3.8
days
0.8
1E+00
no
0
FD & C blue no. 1
3844-45-9
EPA,FF
2.5
weeks to months
-1.9
1E-05
yes
0.39
1.0
Formamide
75-12-7
EPA,FF
4.0
days
-0.1
7E-04
no
1.4
Formic acid, potassium salt
590-29-4
EPA,FF
4.2
days
-2.2
6E-06
no
5.4
Galactomannan
11078-30-1
EPA
3.7
days to weeks
3.1
1E+00
no
0
Glycine
56-40-6
FF
4.2
days
-1.6
2E-05
no
0.002
135-37-5
EPA
4.2
days
-4.9
1E-08
no
0
19019-43-3
FF
4.4
hours to days
-5.8
2E-09
no
1.5
Glycine, N,N'-1,2-ethanediylbis [N-(carboxymethyl)-, disodium salt
139-33-3
EPA,FF
4.4
hours to days
-6.4
4E-10
no
2.2
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, sodium salt (1:5)
140-01-2
FF
4.3
hours to days
-9.0
9E-13
no
0.010
Glycolic acid sodium salt
2836-32-0
EPA,FF
4.3
hours to days
-3.1
7E-07
no
7.4
Glyoxal
107-22-2
EPA,FF
4.2
days
-0.5
4E-04
no
0.26
Glyoxylic acid
298-12-4
EPA
4.3
hours to days
-0.8
0.0
3E-08
no
0
Hexyl sodium sulfate
2207-98-9
FF
3.9
days
0.4
0.0
2E-06
no
0.21
Hydroxyacetic acid ammonium salt
35249-89-9
EPA,FF
3.8
days
-2.1
9E-06
no
0.006
Hydroxylamine hydrochloride
5470-11-1
FF
3.7
days to weeks
-2.3
5E-06
no
0.53
Hydroxysultaine
13197-76-7
EPA
3.9
days
-0.3
5E-04
no
0
Iminodiacetic acid disodium salt hydrate
17593-73-6
FF
3.7
days to weeks
0.2
2E-03
no
0.088
Isoascorbic acid
89-65-6
EPA,FF
4.3
hours to days
-1.0
1E-09
no
0.006
Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt Glycine, N-(carboxymethyl)-N-2(carboxymethyl)aminoethyl-, trisodium salt
-0.5
2.4
3.3
2.1
0.0
0.0
0.0
S41
compound Isooctanol
CAS 26952-21-6
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
EPA,FF
3.8
days
2.0
sourcea
exp. log Koc
pKa
αe
d
5.4
pred. ≥10% g
freq. (%) h
1E-01
no
0.024
Isoquinoline
119-65-3
FF
3.7
days to weeks
1.8
6E-02
no
0.012
Isotridecanol, ethoxylated
9043-30-5
EPA,FF
3.3
days to weeks
2.0
1E-01
no
6.2
Lactose
63-42-3
EPA
4.6
hours to days
-3.1
8E-07
no
0
L-Dilactide
4511-42-6
EPA
4.1
days
1.7
5E-02
no
0
Lecithin
8002-43-5
FF
3.7
days to weeks
8.2
2E+05
no
0.30
L-Glutamic acid
56-86-0
FF
4.4
hours to days
-1.9
2.2
0.0
2E-10
no
0.16
L-Lactic acid
79-33-4
EPA,FF
4.2
days
-0.7
3.8
0.0
1E-07
no
0.024
Maleic acid, sodium salt
18016-19-8
FF
4.5
hours to days
-1.6
3E-05
no
0.41
Methoxyacetic acid
625-45-6
FF
4.1
days
-0.3
2E-07
no
1.4
Methyl vinyl ketone
78-94-4
EPA
3.7
days to weeks
1.3
2E-02
no
0
Monoethanolamine borate
10377-81-8
EPA
3.7
days to weeks
-0.1
9E-04
no
0
Muconic acid
505-70-4
EPA
4.4
hours to days
0.0
1E-03
no
0
N,N'-Dibutylthiourea
109-46-6
EPA,FF
4.3
hours to days
2.7
5E-01
no
0.002
8E-01
no
0.88
3E-03
no
0.52
3.6
0.0
Kd f (Lkg-1)
0.0
N,N-Dimethyldecylamine oxide
2605-79-0
EPA,FF
3.8
days
2.9
N,N-Dimethyl-methanamine-n-oxide
1184-78-7
EPA,FF
3.7
days to weeks
0.5
N,N-Dimethyloctadecylamine hydrochloride
1613-17-8
EPA
3.6
days to weeks
4.0
9E+00
no
0 0.002
4.7
0.0
N,N''-methylenebis(urea)
13547-17-6
FF
3.7
days to weeks
-0.8
2E-04
no
N,N'-Methylenebisacrylamide
110-26-9
EPA
4.0
days
0.0
1E-03
no
0
Naphthenic acid ethoxylate
68410-62-8
EPA,FF
3.4
days to weeks
1.3
2E-02
no
3.9
N-Butyryl tri-n-hexyl citrate
82469-79-2
FF
4.7
hours to days
5.3
2E+02
no
0.058
Nitrazepam
146-22-5
EPA
3.5
days to weeks
2.4
2E-01
no
0
Nitrilotriacetamide
4862-18-4
EPA
3.9
days
-1.8
2E-05
no
0
Nitrilotriacetic acid trisodium monohydrate
18662-53-8
EPA,FF
4.4
hours to days
-5.5
3E-09
no
0.74
N-Lauryl-2-pyrrolidone
2687-96-9
EPA,FF
4.0
days
3.2
2E+00
no
0.27
N-Oleyl diethanolamide
13127-82-7
EPA
3.6
days to weeks
3.7
5E+00
no
0
S42
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c days to weeks
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.5
3E-03
no
1.1
pKa
αe
d
N-Propyl zirconate
23519-77-9
EPA,FF
3.4
N-Tallowalkyltrimethylenediamines
61790-85-0
EPA,FF
3.1
weeks
7.9
8E+04
no
0.11
Octamethylcyclotetrasiloxane
556-67-2
FF
3.4
days to weeks
5.8
7E+02
no
0.14
Oils, pine
8002-09-3
EPA,FF
3.4
days to weeks
2.0
1E-01
no
0.92
Oxirane, methyl-, polymer with oxirane, monomethyl ether
9063-06-3
FF
3.5
days to weeks
-0.6
3E-04
no
0.002
Pentaerythritol tris[3-(1-aziridinyl)propionate]
57116-45-7
FF
3.0
weeks
-0.6
3E-04
no
0.042
Pentaethylenehexamine
4067-16-7
FF
3.8
days
-1.3
9E+01
no
0.068
Petrolatum (petroleum), oxidized
64743-01-7
FF
2.8
weeks
3.1
1E+00
no
0.12
Phosphonic acid (dimethlamino(methylene))
29712-30-9
EPA
3.2
weeks
-0.1
8E-04
no
0
3794-83-0
EPA
3.7
days to weeks
-6.3
5E-10
no
0
2235-43-0
EPA,FF
3.1
weeks
-6.5
3E-10
no
0.56
Phosphoric acid, dodecyl ester, potassium salt
39322-78-6
FF
3.7
days to weeks
1.9
7E-02
no
0.002
Phosphoric acid, mixed decyl and octyl esters
68412-60-2
EPA
4.3
hours to days
5.3
2E+02
no
0
Pigment Red 5
6410-41-9
FF
3.2
weeks
5.7
5E+02
no
0.88
Pluronic F-127
9003-11-6
EPA,FF
3.3
days to weeks
-1.4
4E-05
no
2.6
Poly(dimethylsiloxane-co-methylphenylsiloxane)
63148-52-7
FF
3.2
weeks
9.2
2E+06
no
0.53
127087-87-0
EPA,FF
3.3
days to weeks
2.6
4E-01
no
17.0
61827-42-7
FF
3.4
days to weeks
1.2
2E-02
no
2.8
Poly(oxy-1,2-ethanediyl), alpha-tridecyl-omega-hydroxy-
24938-91-8
EPA,FF
3.6
days to weeks
2.2
2E-01
no
1.6
Poly(oxy-1,2-ethanediyl),a-(dinonylphenyl)-w-hydroxy-
9014-93-1
EPA,FF
3.6
days to weeks
5.2
1E+02
no
0.080
Polyacrylate
9003-01-4
EPA
5.5
hours
0.6
4E-03
no
0
Polybutenes
9003-29-6
FF
3.4
days to weeks
15
8E+11
no
0.006
Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
Poly(oxy-1,2-ethanediyl), .alpha.-(octylphenyl)omega-hydroxy-, branched Poly(oxy-1,2-ethanediyl), .alpha.-isodecylomega.-hydroxy-
1.0
Polyetheramine
9046-10-0
EPA
3.3
days to weeks
0.2
1E+00
no
0
Polyethylene Glycol
25322-68-3
EPA,FF
3.7
days to weeks
-1.5
1.0
3E-05
no
14.4
Polyethylene glycol monobutyl ether
9004-77-7
EPA,FF
3.8
days
-0.2
6E-04
no
0.50
S43
compound
CAS
Polyethylene glycol monooleate
9004-96-0
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
FF
3.7
days to weeks
3.4
sourcea
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-03
no
2.3
d
Polyethylene glycol monooleyl ether
9004-98-2
FF
3.5
days to weeks
3.5
3E+00
no
0.050
Polyethylene glycol tridecyl ether phosphate
9046-01-9
EPA,FF
3.3
days to weeks
2.7
5E-01
no
0.89
Polyethylene glycol trimethylnonyl ether
60828-78-6
FF
3.6
days to weeks
1.8
6E-02
no
0.036
Polyethylene Polyamine-
68131-73-7
FF
3.8
days
-1.3
9E+01
no
0.008
Polyethyleneglycol 300 monodecylether
26183-52-8
FF
3.7
days to weeks
1.4
3E-02
no
0.016
Polyhexamethylene adipamide
32131-17-2
EPA
3.7
days to weeks
2.7
5E-01
no
0
Polyoxyethylene stearate
9004-99-3
FF
3.7
days to weeks
3.5
3E+00
no
0.002
Polypropylene Glycol
25322-69-4
EPA,FF
3.6
days to weeks
-0.4
4E-04
no
0.39
1.0
Polysorbate 60
9005-67-8
EPA,FF
3.0
weeks
-0.1
8E-04
no
0.93
Polyvinyl alcohol
9002-89-5
EPA
4.6
hours to days
-2.8
1E-06
no
0
Polyvinylpyrrolidone
9003-39-8
FF
4.0
days
0.9
8E-03
no
0.018
Potassium oleate
143-18-0
FF
4.1
days
2.3
2E-04
no
1.6
Propanimidamide, 2,2''-azobis[2-methyl-, dihydrochloride
2997-92-4
EPA
3.1
weeks
-2.3
5E-06
no
0
Propanol, 1(or 2)-(2-methoxymethylethoxy)-
34590-94-8
EPA,FF
3.7
days to weeks
0.1
1E-03
no
2.0
Pyridine, alkyl derivs., hydrochlorides
68607-19-2
EPA,FF
3.4
days to weeks
0.6
4E-03
no
0.006
Pyridinium, 1-(phenylmethyl)-, alkyl derivs., chlorides
100765-57-9
FF
3.4
days to weeks
0.1
1E-03
no
0.008
Pyridinium, 1-(phenylmethyl)-, Et Me derivs., chlorides
68909-18-2
EPA,FF
3.4
days to weeks
0.4
3E-03
no
0.90
Quaternary amine compounds
61789-18-2
EPA
3.7
days to weeks
1.5
1.0
8E+01
no
0
68607-28-3
EPA,FF
3.6
days to weeks
2.4
1.0
1E+00
no
1.8
61789-71-7
FF
3.6
days to weeks
2.5
1.0
1E+00
no
0.17
68956-79-6
FF
3.6
days to weeks
3.0
1.0
1E+00
no
0.070
Quinaldine
91-63-4
FF
3.6
days to weeks
2.2
0.0
2E-01
no
0.060
Sodium (C10-16)alkylbenzenesulfonate
68081-81-2
FF
3.6
days to weeks
2.0
0.0
1E-04
no
0.91
Sodium (S)-lactate
867-56-1
FF
4.2
days
-0.7
2E-04
no
0.37
Quaternary ammonium compounds, (oxydi-2,1ethanediyl)bis[coco alkyldimethyl, dichlorides Quaternary ammonium compounds, benzylcoco alkyldimethyl, chlorides Quaternary ammonium compounds, C12-18alkyl[(ethylphenyl)methyl]dimethyl, chlorides
0.0
5.7
S44
compound
CAS
Sodium 1-octanesulfonate
5324-84-5
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
EPA
4.0
days
0.3
sourcea
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-06
no
0
d
Sodium acrylate
7446-81-3
FF
4.1
days
-1.7
2E-05
no
0.002
Sodium benzoate
532-32-1
EPA,FF
3.7
days to weeks
-1.1
8E-05
no
0.088
Sodium chloroacetate
3926-62-3
EPA,FF
4.0
days
-1.8
2E-05
no
0.006
Sodium cocaminopropionate
8033-69-0
EPA
3.7
days to weeks
1.7
5E-02
no
0
Sodium decyl sulfate
142-87-0
EPA,FF
3.8
days
1.5
3E-05
no
0.21
Sodium diacetate
126-96-5
EPA,FF
4.1
days
-1.9
1E-05
no
0.026
Sodium dichloroisocyanurate
2893-78-9
EPA
3.6
days to weeks
0.9
7E-03
no
0
Sodium erythorbate
6381-77-7
EPA,FF
4.3
hours to days
-3.9
1E-07
no
7.2
0.0
8E-06
no
0.35
0.5
7E-07
no
0.88
0.0 0
Sodium ethasulfate
126-92-1
EPA,FF
3.8
days
0.9
Sodium formaldehyde bisulfite
870-72-4
FF
4.0
days
-2.8
Sodium hydroxymethyl glycinate
70161-44-3
FF
4.3
hours to days
-3.7
2E-07
no
0.014
Sodium lactate
72-17-3
FF
4.2
days
-2.9
1E-06
no
0.026
Sodium ligninsulfonate
8061-51-6
EPA
3.6
days to weeks
-0.7
0.0
2E-07
no
0
Sodium octyl sulfate
142-31-4
EPA,FF
3.8
days
0.9
0.0
9E-06
no
0.26
Sodium salicylate
54-21-7
EPA
3.7
days to weeks
-0.5
3E-04
no
0
Sodium trichloroacetate
650-51-1
EPA
3.5
days to weeks
-1.2
3E-11
no
0
Sodium xylenesulfonate
1300-72-7
EPA,FF
3.5
days to weeks
-0.1
0.0
8E-07
no
0.024
Sorbitan sesquioleate
8007-43-0
FF
4.1
days
7.5
0.0
3E+01
no
1.2
Sorbitane trioleate
26266-58-0
FF
4.3
hours to days
21
0.0
1E+15
no
0.64
Soybean oil, methyl esters
67784-80-9
FF
3.9
days
4.6
4E+01
no
0.10
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, sodium salt (1:2)
18472-87-2
FF
1.7
recalcitrant
4.4
3E+01
no
0.040
Starch
9005-25-8
EPA,FF
4.4
hours to days
1.0
1E-02
no
0.26
Sugar
57-50-1
EPA,FF
4.2
days
-2.2
6E-06
no
0.64
6.9
0.3
0.6
12.6
0.0
1.0
S45
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-04
no
0.52
1E+03
no
0
0.0
6E-04
no
0.61
0.0
5E-09
no
0.39
d
Sulfonic acids, C14-16-alkane hydroxy and C14-16-alkene, sodium salts
68439-57-6
EPA,FF
3.9
days
2.2
Sulfonic acids, petroleum
61789-85-3
EPA
3.3
days to weeks
6.1
Sulfuric acid, mono-C14-18-alkyl esters, sodium salts
68081-98-1
FF
3.6
days to weeks
2.8
Sunset Yellow FCF
2783-94-0
FF
3.3
days to weeks
0.9
Symclosene
87-90-1
EPA
3.5
days to weeks
1.4
3E-02
no
0
Tall oil, compound with diethanolamine
68092-28-4
EPA
3.8
days
2.27
2E-01
no
0
Terephthalic acid ethylene glycol polyethylene glycol polymer
9016-88-0
FF
3.6
days to weeks
1.3
2E-02
no
0.002
tert-Butyl hydroperoxide (70% solution in water)
75-91-2
EPA,FF
3.6
days to weeks
0.8
7E-03
no
3.4
tert-Butyl perbenzoate
614-45-9
EPA
3.4
days to weeks
2.3
2E-01
no
0
Tetraacetylethylenediamine
10543-57-4
FF
3.5
days to weeks
-0.4
1.0
1E+00
no
0.002
Tetraethylenepentamine
112-57-2
EPA,FF
3.8
days
-1.0
1.0
6E+01
no
0.068
Tetrakis(triethanolaminato)zirconium (IV)
101033-44-7
EPA,FF
2.7
weeks to months
-6.8
2E-10
yes
2.8
Tetramethylammonium Chloride
75-57-0
EPA,FF
3.7
days to weeks
-1.5
1.0
9E+00
no
8.2
Tetrapropylammonium bromide
1941-30-6
FF
3.5
days to weeks
0.7
1.0
4E+01
no
0.068
1.0
1E+00
no
0.004
0.8
12.8
9.7
1.0
Thiamine hydrochloride
67-03-8
FF
3.2
weeks
-1.6
Titanium, bis[2-[bis(2-hydroxyethyl)amino.kappa.N]ethanolato-.kappa.O]bis(2-propanolato)-
36673-16-2
FF
3.1
weeks
-2.7
2E-06
no
0.002
Triethanolamine hydrochloride
637-39-8
FF
4.0
days
-2.9
1E-06
no
1.1
Triethyl citrate
77-93-0
EPA
4.0
days
0.6
4E-03
no
0
Triethyl phosphate
78-40-0
EPA,FF
4.1
days
1.5
3E-02
no
3.0
Triethylenetetramine
112-24-3
FF
3.8
days
-0.7
4E+01
no
0.068
Trimethyl ammonium chloride
593-81-7
EPA,FF
3.7
days to weeks
-0.65
2E-04
no
1.5
Trimethylolpropane triglycidyl ether
30499-70-8
FF
3.2
weeks
1.0
Tri-n-butyl tetradecyl phosphonium chloride
81741-28-8
EPA,FF
3.9
days
3.4
Tripropylene glycol methyl ether
25498-49-1
EPA
3.7
days to weeks
0.1
Tris(hydroxymethyl)amine
14002-32-5
EPA
3.8
days
0.0
9.9
1.0
1.0
1.0
1E-02
no
0.008
1E+00
no
7.7
1E-03
no
0
1E+01
no
0
S46
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
αe
pKa
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Trisodium ethylenediaminetetraacetate
150-38-9
EPA,FF
4.4
hours to days
-7.2
6E-11
no
2.2
Trisodium ethylenediaminetriacetate
139-89-9
EPA
4.2
days
-6.7
2E-10
no
0
Trisodium nitrilotriacetate
5064-31-3
FF
4.4
hours to days
-5.5
3E-09
no
8.7
Triton X-100
9002-93-1
EPA,FF
3.4
days to weeks
3.3
2E+00
no
0.012
Tryptone
73049-73-7
FF
3.8
days
2.8
7E-01
no
0.48
Zirconium, acetate lactate oxo ammonium complexes a
68909-34-2
EPA,FF
3.5
days to weeks
-2.2
6E-06
no
4.6
1
Source(s) by which compound was identified for the screening framework: list compiled by the EPA (EPA) or reported on FracFocus2 (FF). b Rating predicted by BIOWIN 4 model on a scale of 1.0 – 5.0 corresponding to expected time required for complete primary biodegradation in an aerobic aquatic environment. c Expected time required for “complete” primary biodegradation (defined as 6 half-lives) corresponding to predicted rating.6 d Estimated by EPI Suite,6 experimental values from software database included when available. e Protonated fraction of ionized species calculated according to eq (2) or assumed for likely ions without reported pka. f Sorption distribution coefficient, Kd, calculated according to eq (1). g Indicates whether or not compound was predicted to have ≥10% of the initial concentration remaining at a transport distance of 94 meters. Results shown for fast transport scenario. h Percentage of FracFocus reports identifying use of compound out of 50,024 reports acquired for the states of Colorado, North Dakota, Pennsylvania, and Texas.
S47 Table S7. Compounds classified as “no data” because a CAS number or unique structure could not be identified for entry into EPI Suite6 for transport parameter estimation. compound
CAS
source a
freq. (%) b
(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexene
58555-74-1
EPA
0
(C12-18)-N-alkyl propylenediamine
68155-37-3
FF
0.27
1,2-Ethanediamine, polymer with methyloxirane
25214-63-5
FF
0.002
2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate
9014-85-1
FF
0.012
2-acrylamido-2-methylpropanesulphonic acid sodium salt polymer
EPA
0
2-acrylethyl(benzyl)dimethylammonium Chloride 2-Butenediamide, (E)-, N,N'-bis [2-(4,5-dihydro-2-nortall-oil alkyl-1H-imidazol-1-yl)ethyl] derivs. 2-Ethylhexanol residue
EPA
0
68442-77-3
FF
1.5
68609-68-7
FF
0.10
2-Propenoic acid, 2-ethylhexyl ester, polymer with 2-hydroxyethyl 2-propenoate 2-Propenoic acid, 2-methyl-, polymer with 2-methyl-2-((1-oxo-2-propenyl)amino)-1propanesulfonic acid monosodium salt 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, sodium salt
36089-45-9
FF
0.99
136793-29-8
FF
0.11
28205-96-1
FF
0.53
2-Propenoic acid, 2-methyl-, polymer with octadecyl 2-methyl-2-propenoate
27401-06-5
FF
0.010
2-Propenoic acid, ammonium salt, polymer with 2-propenamide, sodium salt
910644-97-2
FF
0.56
113221-69-5
FF
0.41
111560-38-4
FF
0.41
2-Propenoic acid, polymer with 4-(1,1-dimethylethyl)phenol, formaldehyde, 2,5furandione, methyloxirane, 4-nonylphenol and oxirane
129828-31-5
FF
0.028
2-Propenoic acid, polymer with sodium ethanesulfonate, peroxydisulfuric acid, disodium salt- initiated, reaction products with tetrasodium ethenylidenebis (phosphonata)
397256-50-7
FF
0.62
2-Propenoic acid, polymer with sodium phosphinate
71050-62-9
EPA,FF
1.4
2-Propenoic acid, polymer with sodium phosphinate, sodium salt
129898-01-7
FF
0.68
2-Propenoic acid, telomer with sodium hydrogen sulfite
66019-18-9
EPA
0
EPA
0
2-Propenoic acid, ethyl ester, polymer with ethenyl acetate and 2,5-furandione, hydrolyzed 2-Propenoic acid, ethyl ester, polymer with ethenyl acetate and 2,5-furandione, hydrolyzed, sodium salt
2-Substituted aromatic amine salt 4-(1,1-Dimethylethyl)phenol, methyloxirane, formaldehyde polymer
68133-22-2
EPA
0
4-tert-Butylphenol, 4-nonylphenol, formaldehyde, oxirane, methyloxirane polymer
68188-99-8
FF
0.022
Acetic acid, hydroxy-, reaction products with triethanolamine
68442-62-6
EPA
0
EPA
0
Acetylenic alcohol Acryamide/ammonium acrylate coploymer
26100-47-0
FF
2.4
Acrylamide copolymer
38193-60-1
EPA,FF
1.0
Acrylamide-sodium acrylate copolymer
25987-30-8
EPA,FF
6.7
Acrylamide-sodium-2-acrylamido-2-methylpropane sulfonate copolymer
EPA
0
Acrylate copolymer
EPA
0
Acrylic acid styrene polymer
25085-34-1
FF
0.048
Acrylic acid/2-acrylamido-methylpropylsulfonic acid copolymer
37350-42-8
EPA
0
S48 compound
CAS
source a
Acrylic polymers
26006-22-4
EPA,FF
freq. (%) b 1.4
Acrylic resin
9065-11-6
EPA
0
Acyclic hydrocarbon blend
EPA
0
Alcohols
EPA
0
Alcohols, C10-12, ethoxylated
67254-71-1
FF
0.81
Alcohols, C11-14-iso-, C13-rich, butoxylated ethoxylated
228414-35-5
FF
0.004
Alcohols, C13-15, ethoxylated
64425-86-1
FF
0.15
Alcohols, C9-11-iso-,C10-rich, ethoxylated propoxylated
154518-36-2
FF
1.0
EPA
0
126950-60-5
EPA,FF
0.10
Aldehyde
EPA
0
Aliphatic acids
EPA
0
Aliphatic alcohol glycol ether
EPA
0
EPA,FF
0.002
Alkanes, C10-14
EPA
0
Alkanes, C1-2
EPA
0
Alcohols, C9-C22 Alcohols; C12-14-secondary
Aliphatic amine derivative
120086-58-0
Alkanes, C12-14-iso
EPA
0
FF
0.10
Alkanes, C13-16-iso
EPA
0
Alkanes, C2-3
EPA
0
Alkanes, C3-4
EPA
0
Alkanes, C4-5
EPA
0
Alkanolamine/aldehyde condensate
EPA
0
Alkenes, C
Department of Civil, Environmental and Architectural Engineering University of Colorado, Boulder; Boulder, CO 80309 2
Geological Sciences Department California State Polytechnic University; Pomona, CA 91768 * Corresponding author, phone: (303)492-1691 e-mail: [email protected]
Environmental Science & Technology Letters May, 15 2015
S1 1 2 3
SUPPORTING INFORMATION METHODS Screening Framework Compound Selection Two sources were used to identify compounds for the screening framework: a list
4
of compounds compiled by the U.S. Environmental Protection Agency (EPA) in 20111
5
and the FracFocus Chemical Disclosure Registry.2
6
The EPA’s list included 1,070 compounds identified in hydraulic fracturing fluid
7
and flowback or produced waters disclosed by nine operators between 2005 and 2010.
8
Compound names are presented as they are on the original list prepared by the EPA.
9
Only unique organic compounds were considered by the screening framework, so
10
279 inorganic compounds as well as 89 duplicate compounds were removed. Duplicates
11
occurred because of spelling variations or the use of synonyms or trade names.
12
Compounds tagged with stable isotopes were considered duplicates because the
13
un-tagged compound was also on the list. For some compound entries that described
14
general organic structures, subsequent entries that did not add additional specific
15
information on the class of compounds were also considered duplicates (e.g., “amine”
16
and “amine salt”). Finally, 19 compounds were classified as “other” and removed,
17
including large particulates (e.g., “instant coffee purchased off the shelf”), compounds
18
listed only by trade names with no CAS number or additional identifying information
19
available (e.g., “Econolite™ Additive”), and analytical parameters (e.g., “total organic
20
carbon”).
21
The EPA’s list of compounds did not report Chemical Abstract Service (CAS)
22
numbers. A 2011 Congressional report on chemicals used in hydraulic fracturing3 that
23
did report CAS numbers when available was referenced to identify CAS numbers for
24
compounds on the EPA list. SciFinder4 was used to search CAS numbers for the
25
remaining compounds not included on the 2011 Congressional report. Compounds for
26
which CAS numbers could not be identified were classified as “no data.”
27
Compounds were also identified using FracFocus reports acquired for Colorado
28
(7,772 reports), North Dakota (5,662 reports), Pennsylvania (4,312 reports), and Texas
29
(32,278 reports) as of November 2014.2 These states encompass the variety of
30
unconventional oil and gas formations being developed in the United States, and as of
31
2012, all four required disclosure on FracFocus.5 FracFocus is the most reliable source of
S2 32
data on compounds currently used in hydraulic fracturing, but there are some limitations
33
to the database. Compounds that are considered proprietary may not be included or
34
identified by CAS number on the FracFocus reports.5 The earliest FracFocus report
35
acquired was for a well completed in 2008, but our analysis indicates that compounds
36
were not consistently reported on FracFocus until 2011. Any compounds currently used
37
in fracturing fluids in states other than the four states considered were not screened.
38
Additionally, we noticed that some CAS numbers were incorrectly entered into
39
FracFocus (e.g., skipped a digit within the CAS number, or incorrect transcription of
40
some digits, such as switching the number “7” with “2”), which could result in the
41
under-prediction of the frequency of use of some compounds. Note that all compounds
42
identified from FracFocus reports had CAS numbers because unique CAS values were
43
used to generate the list of compounds.
44
Transport parameters were estimated for compounds with CAS numbers or
45
unique structures by the widely-used Estimation Program Interface (EPI) Suite software.6
46
Some CAS numbers were not recognized by EPI Suite. When a unique structure could
47
be identified for these compounds using several different databases,4, 7, 8 the compound
48
was manually entered into EPI Suite by drawing the structure. Compounds with CAS
49
numbers not recognized by EPI Suite and unknown or non-unique structures were
50
classified as “no data.” Unknown structures were compounds for which our database
51
searches did not identify a compound structure. Non-unique structures include general
52
compound classes (e.g, “amines”) and polymers (e.g, “acrylic polymers” or
53
“polyacrylamide”) in which a representative structure must be determined in order to
54
estimate transport parameters. A total of 337 compounds were classified as “no data”
55
and could not be analyzed by the screening framework. Entries classified in this group
56
included compound classes, groups of compounds identified by function in the fracturing
57
fluid (e.g. “organic surfactants”), polymers, and some compounds with no CAS number
58
or unique structure identified. Though there is no additional information identified on the
59
fate and transport of these compounds, those classified as “no data” are included as a
60
separate list to demonstrate the large variability of compounds potentially used in
61
fracturing fluids (Table S7). The large number of these compounds illustrates the
62
knowledge gaps that exist for the environmental behavior of some compounds being used
S3 63
in fracturing fluids. However, there is likely some redundancy where these entries are
64
represented by specifically-identified compounds for which fate and transport data are
65
available
66
A literature review of available degradation data was conducted for the
67
compounds for which EPI Suite returned estimated transport parameters. For
68
312 compounds, biodegradation and hydrolysis half-lives were determined from
69
published experimental data.6, 8-18 An additional 347 compounds without published
70
degradation data were screened using the time required for complete primary
71
biodegradation predicted by the BIOWIN 4 model within EPI Suite,6, 19 which calculated
72
a rating that corresponds to an expected degradation time range (Table S2).
73
In summary, a total of 996 unique hydraulic fracturing fluid organic compounds
74
were identified. Of these, 312 compounds (31%) had enough fate and transport data
75
available to screen using published degradation data (Tables S3-S5). An additional
76
347 compounds (35%) were screened using a predicted degradation time frame
77
(Table S6). Finally, 337 compounds (34%) were classified as “no data” and were not
78
screened because a CAS number or unique structure could not be identified for entry to
79
EPI Suite (Table S7).
80 81 82
Transport Time Calculations and Assumptions The transport time was calculated for scenarios of fast (vw of 1 m d-1 and n of 0.4)
83
and slow (vw of 0.01 m d-1 and n of 0.1) groundwater flow where vw is the groundwater
84
velocity and n is the aquifer porosity. For the fast and slow groundwater transport
85
scenarios, the calculated water travel times were 0.26 and 26 y, respectively.
86
Groundwater flow velocities can vary over many orders of magnitude – one review of
87
tracer data for 59 field studies of varying aquifer types reported average linear velocities
88
ranging from 0.0003 to 200 m d-1.20 The fast transport scenario is consistent with
89
velocities reported for alluvial deposits20 and represents a reasonable approximation for
90
release into a shallow alluvial aquifer. Faster groundwater velocities than assumed for
91
the fast transport scenario are uncommon, but a site with a higher velocity would likely
92
be more vulnerable to contamination.
S4 93
The distribution coefficient was estimated to include sorption of the neutral form
94
of the compound to organic matter and sorption of the cationic form of organic bases by
95
ion exchange:
96
𝐾𝑑 = 𝛼𝑛 𝐾𝑜𝑐 𝑓𝑜𝑐 + 𝛼𝑐 𝐾𝑑 𝑒𝑥
(1)
97
where αn is the neutral fraction of the organic compound, αc is the cationic fraction of
98
organic bases, Koc (L kgoc-1) is the organic carbon partition coefficient of the compound,
99
Kd ex (L kgsed-1) is the ion exchange coefficient, and foc is the fraction of organic carbon of
100
the sediment (assumed 0.001 kgoc kgsed-1). The Koc value was estimated by EPI Suite.6
101
The neutral fraction of the organic compound (protonated for an organic acid,
102
deprotonated for an organic base) is calculated as 1
103
∝𝑛 = 1−10(𝑝𝐻−𝑝𝐾𝑎)
104
∝𝑛 = 1 − 1−10(𝑝𝐻−𝑝𝐾𝑎)
1
for an organic acid
(2a)
for an organic base
(2b)
105
where pKa is the acidity constant and groundwater pH is assumed to be 7. The cationic
106
fraction of organic bases, αc, was calculated as
107
𝛼𝑐 = 1 − 𝛼𝑛
(3)
108
Permanently charged cations such as quaternary ammonium compounds were assumed to
109
have αn = 0. Compounds with aliphatic amino groups, but no reported pKa value, were
110
also assumed to have αn = 0 at pH 7, based on a likely pKa of > 8. Anionic surfactants
111
without a reported pKa, including organosulfates and alkylbenzenesulfonates,21 were also
112
assumed to have αn = 0.
113
While ionization can decrease organic matter sorption, ion exchange can reduce
114
the mobility of charged compounds. The relative significance of ion exchange to overall
115
sorption, however, is dependent on site-specific conditions including mineralogy and
116
groundwater composition. Assuming conditions consistent with an alluvial aquifer with
117
minimal clay content, we estimated Kd ex for 83 bases that were ≥10% ionized at pH 7.
118
An aquifer condition consistent with the fast transport scenario was selected for these
119
calculations because no compounds reached the setback distance without degradation to
120
10% during the slow transport scenario. Ion exchange was considered to be negligible
121
for ionized organic acids because anion exchange capacity of typical alluvial aquifer
122
sediments is relatively low.22, 23 Additionally, we assumed that dissolved organic matter
S5 123
would occupy the limited anion exchange sites present.24 The Kd ex of the protonated
124
bases was estimated using the relationship derived by Schwarzenbach et al.:23
125
𝐾𝑑𝑒𝑥 =
(𝐶𝐸𝐶+𝑉𝑣𝑖𝑐 [𝐶𝑙− ]𝐾𝑒𝑥 )𝐾𝑒𝑥 [𝑁𝑎+ ]+𝐾𝑒𝑥 [𝑅𝑁𝐻3 + ]
(4)
126
where the CEC is the cation exchange capacity of the aquifer material, Vvic is the volume
127
of near-surface water per mass of solid, and [RNH3+] is the concentration of the cationic
128
fraction of the organic base. The CEC was estimated to be 1 10-5 mol g-1 for a
129
permeable sand and gravel aquifer consistent with an alluvial formation.22 The [Cl-] and
130
[Na+] terms are the concentrations of chloride and sodium (assumed to be the dominant
131
inorganic ions) in the groundwater. For the groundwater composition, we assumed an
132
ionic strength of I = 0.005 M, which is reasonable for relatively dilute alluvial
133
groundwater,25, 26 corresponding to background ion concentrations of [Na+] = [Cl-] =
134
0.005 M. Finally, Kex quantifies the driving force of an organic compound to sorb to a
135
mineral surface due to the hydrophobic free energy advantage and is estimated using the
136
relationship presented by Cowan and White:27
137
1.1
𝐾𝑒𝑥 = 𝐶 𝑠𝑎𝑡 (𝐿)0.19 𝑤
(5)
138
where Cwsat (L) is the water saturation of the liquid or supercooled liquid hydrophobic
139
analogue of the organic base. The hydrophobic analogue was determined by entering a
140
corresponding structure without the ionized functional group into EPI Suite. Sometimes
141
the hydrophobic analogue structure was not identified by CAS number, in which case
142
estimates of the relevant properties (e.g., melting point and saturation) generated by
143
EPI Suite were used. When the hydrophobic analogue compound was liquid at 25 °C
144
(the temperature at which saturation was measured or estimated), the reported
145
experimental or estimated saturation was used for Cwsat (L). When the hydrophobic
146
analogue compound was solid at 25 °C, Cwsat (L) was determined by adjusting the
147
reported saturation for a hypothetical supercooled liquid.23
148
Several assumptions were made to simplify Equation (4). The product
149
Vvic[Cl-]Kex was assumed to be negligible compared to the CEC because Vvic was assumed
150
to be two orders of magnitude smaller than the CEC. Additionally, the concentration of
151
the cationic fraction of the organic base was assumed to be negligible compared to the
152
background sodium concentration. This is a reasonable assumption based on available
S6 153
analysis of produced waters, which report individual organic contaminant concentrations
154
of 3 Hydrocarbons, terpene processing byproducts Hydrotreated light petroleum distillate
142-82-5
EPA
4
Aerobic calculation
11
4.0
1E+01
no
0
64742-60-5
FF
88
BioHCwin prediction (aerobic)
6
11
7E+07
no
0.002
68476-44-8
FF
3
BioHCwin prediction (aerobic)
6
1.6
4E-02
no
0.002
68956-56-9
EPA,FF
3
BioHCwin prediction (aerobic)
6
3.2
2E+00
no
0.45
64742-47-8
EPA,FF
231
Aerobic calculation
8
5.3
2E+02
no
70.0
pKa
9.9
3.8
3.0
2.2
2.96
αe
0.0
0.0
0.0
S27
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Isobutane
75-28-5
FF
26
Aerobic
11
est. log Koc d 2.4
Isopentyl alcohol
123-51-3
EPA
15
Aerobic groundwater
11
1.2
Isopropylamine
75-31-0
EPA,FF
16
Aerobic calculation
11
1.0
Kerosene Kerosine, petroleum, hydrodesulfurized Lactic acid
8008-20-6
FF
22
Aerobic calculation
8
64742-81-0
EPA,FF
12
BioHCwin prediction (aerobic)
50-21-5
EPA,FF
13
Linalool
78-70-6
FF
Linseed oil
8001-26-1
Methane
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
2E-01
no
0.054
1E-02
no
0
8E+00
no
0.64
5.3
2E+02
no
0.12
6
5.3
2E+02
no
0.064
Aerobic calculation
8
-0.7
2E-07
no
1.3
12
Aerobic calculation
8
2.2
1E-01
no
0.002
FF
119
Groundwater calculation
11
13
1E+10
no
0.004
74-82-8
EPA,FF
70
Anaerobic
11
0.9
9E-03
yes
0.004
Methenamine
100-97-0
EPA,FF
1
Neutral hydrolysis (pH 7)
11
-1.6
2E-05
no
11.8
Methyl salicylate
119-36-8
EPA,FF
4
Aerobic calculation
11
2.4
3E-01
no
0.39
Methylcyclohexane
108-87-2
EPA
4
Aerobic calculation
11
3.1
1E+00
no
0
Methylene bis(thiocyanate)
6317-18-6
EPA,FF
0.1
Neutral hydrolysis
11
2.1
Morpholine
110-91-8
EPA,FF
10
Aerobic calculation
11
0.3
m-Terphenyl N,N,N-Trimethyloctadecan-1aminium chloride N,N-Dimethyldodecylamine-N-oxide N-[3-(Trimethoxysilyl) propyl]ethylenediamine n-Alkanes,C10-C18 Naphtha (petroleum), solvent-refined heavy Naphtha, petroleum, heavy catalytic reformed Naphtha, petroleum, hydrotreated heavy Natural gas condensates
92-06-8
EPA
50
Aerobic calculation
8
4.8
112-03-8
EPA
0.4
Aerobic calculation
8
3.1
1643-20-5
EPA
9
Aerobic calculation
11
1760-24-3
FF
28
Aerobic calculation
73138-29-1
EPA,FF
9
64741-92-0
FF
64741-68-0
10.6
3.9
9.9
1.0
0.0
1.0
1E-01
no
0.006
2E+00
no
0.008
6E+01
no
0
1E+00
no
0
3.4
3E+00
no
0
8
-0.1
9E-04
no
0.038
BioHCwin prediction (aerobic)
6
4.3
2E+01
no
0.11
39
Aerobic calculation
8
4.9
8E+01
no
0.004
EPA,FF
77
Aerobic calculation
8
2.9
7E-01
no
0.064
64742-48-9
EPA,FF
13
Aerobic calculation
8
4.9
8E+01
no
2.7
68919-39-1
FF
39
Aerobic calculation
8
2.5
3E-01
no
0.006
8.5
1.0
1.0
2.96
S28
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Nitrilotriacetic Acid
139-13-9
EPA,FF
17
Anaerobic sediment calculation
11
est. log Koc d -2.0
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
3.0
0.0
1E-09
no
0.034
10.2
1.0
1E+00
yes
0.002
5E-03
no
0.32
3E+00
no
0
8E+01
no
0
2E+01
no
0.004
Nitromethane
75-52-5
FF
184
Aerobic calculation
11
1.0
N-Methyl-2-pyrrolidone
872-50-4
EPA,FF
2
Aerobic calculation
11
0.7
N-Methyldiethanolamine
105-59-9
EPA
9
Aerobic calculation
11
-0.8
Nonane
111-84-2
EPA
11
Aerobic calculation
11
4.9
Nonylphenol (mixed)
84852-15-3
EPA,FF
20
Aerobic calculation
8
4.3
Orange oil
8028-48-6
FF
0.8
Aerobic
11
3.8
3E+00
no
0.22
O-Terphenyl
84-15-1
EPA
173
Aerobic calculation
8
4.8
6E+01
no
0
Paraffin oil Paraffin waxes and hydrocarbon waxes Pentaerythritol
8012-95-1
FF
12
BioHCwin prediction (aerobic)
6
5.3
2E+02
no
0.044
8002-74-2
EPA,FF
12
Aerobic calculation
8
8.8
7E+05
no
0.14
115-77-5
EPA
5
Aerobic calculation
11
-0.8
1E-04
no
0
Pentane
109-66-0
EPA,FF
5
Aerobic groundwater calculation
11
2.9
9E-01
no
0.038
8.5
11.1
14.1
8.2
1.0
1.0
1.0
Peroxyacetic acid
79-21-0
FF
0.3
Neutral hydrolysis (pH 7)
11
0.1
1E-03
no
0.026
Petroleum
8002-05-9
EPA,FF
62
Aerobic calculation
8
9.7
5E+06
no
0.19
Petroleum ether
8032-32-4
FF
6
BioHCwin prediction (aerobic)
6
4.5
3E+01
no
0.20
Petroleum gas oils
64741-90-8
EPA
46
Aerobic calculation
8
6.7
5E+03
no
0
Phenanthrene
85-01-8
EPA
5
Anaerobic sediment
11
3.9
4.35
7E+00
no
0
Phthalic acid Poly(oxy-1,2-ethanediyl), .alpha.[(1,1,3,3-tetramethylbutyl)phenyl].omega.-hydroxyPolyethylene glycol nonylphenyl ether Polyoxyethylene lauryl ether
88-99-3
FF
17
Anaerobic
11
0.6
1.07
2E-07
no
0.002
9036-19-5
FF
50
Aerobic calculation
8
2.3
2E-01
no
0.014
9016-45-9
EPA,FF
43
Aerobic calculation
11
2.7
5E-01
no
12.2
9002-92-0
FF
14
Aerobic calculation
11
1.9
9E-02
no
0.018
Polysorbate 20
9005-64-5
FF
24
Anaerobic calculation
11
-1.7
2E-05
no
1.4
Polysorbate 80
9005-65-6
EPA,FF
71
Aerobic calculation
11
-0.2
6E-04
yes
12.6
Potassium acetate
127-08-2
EPA,FF
7
Aerobic calculation
8
-1.9
1E-05
no
2.5
0
2.8
0.9
0.0
S29
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Propane
74-98-6
EPA,FF
99
Aerobic
11
est. log Koc d 2.0
Propylene carbonate
108-32-7
EPA,FF
4
Aerobic calculation
11
p-Terphenyl (1,1':3',1''-Terphenyl) Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides Quaternary ammonium compounds, dicoco alkyldimethyl, chlorides Quaternary ammonium compounds, trimethyltallow alkyl, chlorides Quaternium-15 Raffinates, petroleum, sorption process Residual oils, petroleum, solventrefined Residues, petroleum, catalytic reformer fractionator Rosin Silicic acid (H4SiO4), tetramethyl ester Sodium 2-mercaptobenzothiolate
92-94-4
EPA
7
BioHCwin prediction (aerobic)
6
68424-85-1
EPA,FF
10
Aerobic calculation
17
3.0
61789-77-3
EPA,FF
181
Aerobic calculation
8
8030-78-2
EPA
39
Aerobic calculation
4080-31-3
EPA,FF
1
64741-85-1
EPA,FF
64742-01-4
exp. log Koc d
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
1E-01
yes
0.064
0.5
3E-03
no
3.7
5.2
2E+02
no
0
1.0
1E-03
no
13.2
4.5
1.0
1E+00
yes
4.7
8
3.0
1.0
1E+00
no
0
Aerobic calculation
11
0.6
1.0
1E+00
no
0.014
17
BioHCwin prediction (aerobic)
6
6.9
8E+03
no
1.9
EPA
190
BioHCwin prediction (aerobic)
6
13
9E+09
no
0
64741-67-9
EPA,FF
15
BioHCwin prediction (aerobic)
6
3.9
7E+00
no
0.23
8050-09-7
EPA,FF
50
Aerobic calculation
8
3.7
5E+00
no
0.040
681-84-5
EPA
2
Hydrolysis, pH unspecified
11
-1.7
2E-05
no
0
2492-26-4
EPA
23
Aerobic calculation
8
-0.4
2E-04
no
0
pKa
αe
4.35
7
0.5
Sodium acetate
127-09-3
EPA,FF
2
Aerobic calculation
8
-1.9
1E-05
no
2.0
Sodium alkylbenzene sulfonate
68411-30-3
FF
8
Aerobic calculation
8
2.0
0 0.0
1E-04
no
0.004
Sodium dodecyl sulfate
151-21-3
FF
8
Aerobic calculation
11
2.0
0.0
9E-05
no
0.002
Sodium dodecylbenzenesulfonate
25155-30-0
FF
39
Aerobic
11
2.0
0.0
1E-04
yes
0.002
Sodium formate Solvent naphtha (petroleum), light aliphatic Solvent naphtha, petroleum, heavy aliph. Solvent naphtha, petroleum, light arom.
141-53-7
EPA,FF
6
Aerobic calculation
8
-2.2
6E-06
no
0.89
64742-89-8
FF
39
Aerobic calculation
8
4.0
1E+01
no
0.008
64742-96-7
EPA,FF
14
BioHCwin prediction (aerobic)
6
5.8
7E+02
no
2.4
64742-95-6
EPA,FF
77
Aerobic calculation
8
2.9
7E-01
no
1.6
2.96
S30
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
Sorbic acid
110-44-1
FF
5
Aerobic calculation
11
est. log Koc d 0.9
Sorbitan stearate Sorbitan, mono-(9Z)-9-octadecenoate (Sorbitan monooleate) Stoddard solvent
1338-41-6
FF
14
Aerobic calculation
8
3.3
1338-43-8
EPA,FF
20
Aerobic calculation
8
3.2
8052-41-3
EPA,FF
9
BioHCwin prediction (aerobic)
6
Stoddard solvent IIC Terpenes and terpenoids, sweet orange-oil Tetradecane Tetradecyl dimethyl benzyl ammonium chloride Tetraethylene glycol Tetrakis(hydroxymethlyl) Phosphonium Sulfate Thioglycolic Acid
64742-88-7
EPA,FF
9
BioHCwin prediction (aerobic)
68647-72-3
EPA,FF
17
629-59-4
FF
139-08-2
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
4.8
0.0
4E-05
no
0.068
2E+00
no
0.99
2E-03
no
20.7
4.3
2E+01
no
0.22
6
4.3
2E+01
no
0.35
Aerobic calculation
8
3.8
6E+00
no
5.7
8
Aerobic calculation
8
6.2
2E+03
no
0.91
EPA,FF
4
Aerobic calculation
11
3.0
1E+00
no
2.8
112-60-7
EPA,FF
53
Aerobic calculation
11
-1.3
5E-05
yes
0.002
55566-30-8
EPA,FF
23
Anaerobic calculation
18
-11
1.0
1E+00
no
9.5
68-11-1
EPA,FF
17
Aerobic calculation
11
0.2
3.6
0.0
6E-07
no
1.9
Thiourea
62-56-6
EPA,FF
19
Anaerobic sediment
11
0.6
2.1
0.0
4E-03
no
0.15
trans-Squalene
111-02-4
EPA
2
BioHCwin prediction (aerobic)
6
12
2E+09
no
0
Tributyl phosphate
126-73-8
EPA
13
Aerobic calculation
8
3.2
2E+00
no
0
7E+02
no
0.88
9E-01
no
5.6
0.0
1.0
0.85
Tridecane
629-50-5
FF
3
Aerobic calculation
11
5.8
Triethanolamine
102-71-6
EPA,FF
6
Aerobic calculation
11
-0.5
Triethylene Glycol
112-27-6
EPA,FF
9
Aerobic
10
-1.0
9E-05
no
2.7
Triisobutylene
7756-94-7
FF
9
BioHCwin prediction (aerobic)
6
5.2
2E+02
no
0.002
Triisopropanolamine
122-20-3
EPA,FF
14
Aerobic sediment
11
-0.6
8.1
0.9
9E-01
no
0.82
Trimethylamine
75-50-3
FF
0.8
Anaerobic calculation
11
0.9
9.8
1.0
8E+00
no
1.5
Trimethylbenzene
25551-13-7
EPA
4
BioHCwin prediction (aerobic)
6
3.0
9E-01
no
0
Trisodium citrate
68-04-2
EPA
9
Aerobic calculation
8
-0.4
4E-04
no
0
Undecane
1120-21-4
EPA,FF
104
Aerobic calculation
11
5.0
1E+02
no
1.7
Urea
57-13-6
EPA,FF
3
Anaerobic calculation
11
-0.3
6E-04
no
0.91
7.8
0.9
2.82
0.5
0.1
0.0
S31
compound
CAS
sourcea
t1/2 (d)
degradation comments b
ref.c
White mineral oil, petroleum
8042-47-5
EPA,FF
6
BioHCwin prediction (aerobic)
6
a
est. log Koc d 4.5
exp. log Koc d
pKa
αe
Kd f (L kg-1)
pred. ≥10% g
freq. (%) h
3E+01
no
6.2
Source(s) by which compound was identified for the screening framework: list compiled by the EPA1 (EPA) or reported on FracFocus2 (FF). b “Calculation” noted for compounds for which the half-life was obtained by fitting first-order kinetics to compound removal data from biodegradability screening tests. c Corresponding references for degradation data sources. d Estimated by EPI Suite,6 experimental values from software database included when available. e Protonated fraction of ionized species calculated according to eq (2) or assumed for likely ions without reported pka. f Sorption distribution coefficient, Kd, calculated according to eq (1). g Indicates whether or not compound was predicted to have ≥10% of the initial concentration remaining at a transport distance of 94 meters. Results shown for fast transport scenario. h Percentage of FracFocus reports identifying use of compound out of 50,024 reports acquired for the states of Colorado, North Dakota, Pennsylvania, and Texas.
S32
Table S6. Screening framework data for compounds screened using the time required for complete primary biodegradation in an aerobic aquatic environment predicted by the BIOWIN 4 model.6 compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
0.0003
-0.2
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
6E-04
no
0
4E+00
no
0.83
Phosphine
7803-51-2
EPA
3.8
days
(2,3-dihydroxypropyl)trimethylammonium chloride
34004-36-9
FF
3.9
days
-3.2
(C10-C16-Alkyl)dimethylamines, N-oxides
70592-80-2
FF
3.8
days
2.9
8E-01
no
0.042
70714-66-8
EPA,FF
2.1
months
-6.2
6E-10
yes
0.054
68334-55-4
FF
3.7
days to weeks
1.2
1.0
1E+00
no
0.002
61789-39-7
EPA
4.2
days
-1.7
1.0
1E+00
no
0
68139-30-0
EPA,FF
4.0
days
-0.9
1E-04
no
0.63
1-(1-naphthylmethyl)quinolinium chloride
65322-65-8
EPA,FF
3.4
days to weeks
-0.3
1E+00
no
0.10
1,2,4-Butanetricarboxylic acid, 2-phosphono-
37971-36-1
EPA,FF
4.5
hours to days
-0.7
2E-04
no
0.36
1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol
4719-04-4
EPA,FF
3.1
weeks
-2.7
2E-06
no
0.43
1,1,1-Trifluorotoluene
98-08-8
EPA
3.4
days to weeks
2.6
4E-01
no
0
6132-04-3
EPA
4.6
hours to days
-1.2
7E-05
no
0
2634-33-5
EPA,FF
3.6
days to weeks
1.0
1E-02
no
2.4
138879-94-4
EPA,FF
3.9
days
-13.1
1.0
1E+00
no
0.76
1.0
1E+01
no
0.12
1.0
3E-01 2E+01
no no
0 0
[[(Phosphonomethyl)imino]bis[2,1ethanediylnitrilobis(methylene)]] tetrakis phosphonic acid ammonium salt [2-hydroxy-3-(tridecyloxy)propyl] trimethylammonium chloride 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,Ndimethyl-, N-coco acyl derivs., chlorides, sodium salts 1-Propanaminium, N-(3-aminopropyl)-2-hydroxy-N,Ndimethyl-3-sulfo-, N-coco acyl derivs., inner salts
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trisodium salt, dihydrate 1,2-Benzisothiazolin-3-one 1,2-Ethanediaminium, N, N'-bis[2-[bis(2hydroxyethyl)methylammonio]ethyl]-N,N'bis(2hydroxyethyl)-N,N'-dimethyl-,tetrachloride
1.0
1.0
1,3-Dimethylbutylamine
108-09-8
FF
3.7
days to weeks
1.8
1,4-Dichlorobutane 1,6-Hexanediamine dihydrochloride
110-56-5 6055-52-3
EPA EPA
3.5 3.6
days to weeks days to weeks
2.4 0.1
1-[2-(2-Methoxy-1-methylethoxy)1-methylethoxy]-2-propanol
20324-33-8
EPA
3.7
days to weeks
0.1
1E-03
no
0
1-3-Dimethyladamantane
702-79-4
EPA
3.3
days to weeks
4.2
2E+01
no
0
10.7
S33
compound 1-Benzylquinolinium chloride
CAS
sourcea
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c days to weeks
-1.3
15619-48-4
EPA,FF
3.5
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
1.0
1E+00
no
4.6
d
1-Butoxy-2-propanol
5131-66-8
FF
4.0
days
1.0
9E-03
no
1.1
1-Deoxy-1-[methyl(1-oxododecyl)amino]-D-glucitol
87246-72-8
FF
4.4
hours to days
0.9
7E-03
no
0.066
1-Dodecanesulfonic acid, hydroxy-, sodium salt
128824-30-6
FF
3.8
days
0.2
2E-06
no
0.068
1-Octadecanamine, acetate (1:1)
2190-04-7
FF
3.8
days
5.2
1E+02
no
0.086
1-Propanol, 2-butoxy-
15821-83-7
FF
4.0
days
1.0
9E-03
no
0.81
2-(Hydroxymethylamino)ethanol
34375-28-5
EPA
4.0
days
-1.2
7E-05
no
0
2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-
24634-61-5
EPA,FF
4.3
hours to days
-1.1
9E-05
no
0.018
2,2'-(Octadecylimino)diethanol
10213-78-2
EPA
3.6
days to weeks
3.8
7E+00
no
0
2,2'-[Ethane-1,2-diylbis(oxy)]diethanamine
929-59-9
EPA
3.7
days to weeks
-0.5
5E+00
no
0
2,2'-Azobis-{2-(imidazlin-2-yl)propane dihydrochloride
27776-21-2
EPA,FF
3.3
days to weeks
2.8
6E-01
no
0.002
2,2-Dibromopropanediamide
73003-80-2
EPA,FF
3.8
days
1.1
1E-02
no
0.078
2,5 Dibromotoluene
615-59-8
EPA
3.1
weeks
3.7
6E+00
no
0
2,6,8-Trimethyl-4-nonanol
123-17-1
FF
3.7
days to weeks
3.0
1E+00
no
0.018
2-Benzylisoquinolinium chloride
35674-56-7
FF
3.5
days to weeks
-1.3
1.0
1E+00
no
0.002
2-Butanone oxime
96-29-7
EPA
3.7
days to weeks
0.5
1.0
4E-03
no
0
2-Butoxyacetic acid
2516-93-0
EPA
4.3
hours to days
0.5
3E-03
no
0
2-Butoxyethanol phosphate
78-51-3
EPA
4.5
hours to days
2.8
7E-01
no
0
2-Di-n-butylaminoethanol
102-81-8
EPA
4.0
days
1.9
8E-02
no
0
2-Dodecylbenzenesulfonic acid
40139-72-8
FF
3.5
days to weeks
3.1
1E-03
no
1.2
2-Ethoxynaphthalene
93-18-5
EPA
3.7
days to weeks
3.0
1E+00
no
0
2-Ethyl-2-hexenal
645-62-5
EPA
4.1
days
2.1
1E-01
no
0
2-Fluorobiphenyl
321-60-8
EPA
3.6
days to weeks
3.4
3E+00
no
0
2-Fluorophenol
367-12-4
EPA
3.7
days to weeks
2.0
1E-01
no
0
2-Hydroxyethyl acrylate
818-61-1
EPA
4.0
days
0.3
2E-03
no
0
2-Hydroxy-N,N-bis(2-hydroxyethyl)-Nmethylethanaminium chloride
7006-59-9
FF
4.0
days
-3.7
1E+00
no
0.88
0.0
1.0
12.5
0.0
8.7
1.0
1.0
S34
2-Methyl-2-nitropropane-1,3-diol
77-49-6
FF
3.8
days
est. log Koc d -0.3
2-Methyl-3-butyn-2-ol
115-19-5
EPA
3.6
days to weeks
0.7
5E-03
no
0
2-Methylquinoline hydrochloride
62763-89-7
EPA,FF
3.5
days to weeks
-0.9
1E-04
no
0.002
2-Monobromo-3-nitrilopropionamide
1113-55-9
EPA,FF
3.8
days
1.1
1E-02
no
2.1
2-Phosphonobutane-1,2,4-tricarboxylic acid, potassium salt
93858-78-7
EPA,FF
4.5
hours to days
-2.8
2E-06
no
0.10
2-Propanol, aluminum salt
555-31-7
EPA
3.6
days to weeks
0.8
6E-03
no
0
7398-69-8
EPA,FF
3.6
days to weeks
-0.5
1.0
1E+01
no
0.77
26062-79-3
EPA,FF
3.6
days to weeks
-0.5
1.0
1E+01
no
0.024
2-Propenoic acid, ammonium salt
10604-69-0
FF
3.7
days to weeks
-0.6
2E-04
no
2.1
2-Propoxyethanol
2807-30-9
EPA
3.8
days
0.5
3E-03
no
0
3,4,4-Trimethyl oxazolidine
75673-43-7
FF
3.2
weeks
0.8
7E-03
no
1.9
compound
2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride 2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride, homopolymer
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
5E-04
no
0.002
3-Bromo-1-propanol
627-18-9
EPA
3.8
days
0.9
8E-03
no
0
3-Chloro-2-hydroxypropyltrimethyl ammonium chloride
3327-22-8
FF
3.6
days to weeks
-2.1
1.0
5E+00
no
0.83
3-Dimethylaminopropylamine
109-55-7
FF
3.5
days to weeks
0.6
1.0
2E+01
no
0.022
3-Methoxypropylamine
5332-73-0
FF
3.8
days
0.6
4E-03
no
0.010
4,4-Dimethyloxazolidine
51200-87-4
FF
3.6
days to weeks
0.7
6E-03
no
1.9
4,6-Dimethyl-2-heptanone
19549-80-5
FF
3.6
days to weeks
2.5
3E-01
no
0.030
4-Dodecylbenzenesulfonic acid
121-65-3
EPA
3.6
days to weeks
3.6
0.0
4E-03
no
0
4-Ethyl-4-hexadecylmorpholinium ethyl sulfate
78-21-7
FF
3.4
days to weeks
4.3
0.0
2E-02
no
1.4
4-Ethyloct-1-yn-3-ol (Ethyloctynol)
5877-42-9
EPA,FF
4.0
days
2.1
1E-01
no
0.030
4-Nitroquinoline-1-oxide
56-57-5
EPA
3.5
days to weeks
1.7
6E-02
no
0
5-Chloro-2-methyl-3(2H)-isothiazolone with 2-methyl-3(2H)-isothiazolone
55965-84-9
FF
3.7
days to weeks
0.4
3E-03
no
0.53
6-Methylquinoline
91-62-3
EPA
3.6
days to weeks
2.1
1E-01
no
0
9-Octadecenamide,N,N-bis(2-hydroxyethyl)-, (9Z)-
93-83-4
FF
4.0
days
3.2
1E+00
no
0.32
5.3
0.0
S35
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
3.2
0.0
6E-07
no
0.002
d
Acetic acid, 2-iodo-
64-69-7
FF
4.0
days
0.6
Acetic acid, cobalt(2+) salt
71-48-7
EPA,FF
3.6
days to weeks
0.1
1E-03
no
0.48
Acetonitrile, 2,2',2''-nitrilotris-
7327-60-8
EPA
3.2
weeks
0.9
8E-03
no
0
Acetyltriethyl citrate
77-89-4
EPA,FF
4.2
days
1.5
3E-02
no
0.67
Acid Blue 1
129-17-9
FF
2.8
weeks
-2.1
8E-06
no
0.056
Acid Red 1
3734-67-6
FF
3.4
days to weeks
0.4
2E-03
no
0.36
Acid Red 33
3567-66-6
FF
3.2
weeks
0.3
2E-03
no
0.002
Acid Violet 12
6625-46-3
FF
3.4
days to weeks
0.5
3E-03
no
0.36
Alcohols, C10-14, ethoxylated
66455-15-0
FF
3.8
days
3.6
4E+00
no
2.1
Alcohols, C10-16, ethoxylated
68002-97-1
EPA,FF
3.7
days to weeks
1.6
4E-02
no
6.4
Alcohols, C11-14-iso-, C13-rich, ethoxylated propoxylated
78330-23-1
FF
3.8
days
4.3
2E+01
no
0.006
Alcohols, C12-13, ethoxylated
66455-14-9
FF
3.8
days
4.1
1E+01
no
0.21
Alcohols, C12-14, ethoxylated
68439-50-9
FF
3.8
days
4.1
1E+01
no
3.9
Alcohols, C12-14-secondary, ethoxylated
84133-50-6
FF
3.6
days to weeks
1.9
8E-02
no
5.0
Alcohols, C12-15, ethoxylated
68131-39-5
FF
3.6
days to weeks
1.9
9E-02
no
0.088
Alcohols, C12-16, ethoxylated
68551-12-2
FF
3.8
days
4.1
1E+01
no
19.0
Alcohols, C12-18, ethoxylated propoxylated
69227-21-0
FF
3.8
days
4.1
1E+01
no
0.012
Alcohols, C14-15, ethoxylated
68951-67-7
FF
3.8
days
4.7
5E+01
no
9.5
Alcohols, C6-12, ethoxylated
68439-45-2
FF
3.7
days to weeks
0.9
7E-03
no
0.84
Alcohols, C8-10
85566-12-7
FF
4.1
days
2.2
1E-01
no
0.048
Alcohols, C8-10, ethoxylated
71060-57-6
FF
3.9
days
3.0
1E+00
no
0.002
Aldol (3-hydroxybutanal)
107-89-1
EPA
4.0
days
-0.1
8E-04
no
0
1.56
Aliphatic alcohol polyglycol ether
68015-67-8
EPA,FF
3.9
days
3.02
1E+00
no
0.016
Aliphatic hydrocarbon (naphthalenesulfonic acid, sodium salt, isopropylated)
68442-09-1
EPA
3.4
days to weeks
0.7
6E-03
no
0
Alkylbenzenesulfonate, linear
18777-53-2
EPA
3.8
days
4.0
1E-02
no
0
0.0
S36
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Alpha-C11-15-sec-alkyl-omega-hydroxypoly (oxy-1,2-ethanediyl)
68131-40-8
EPA,FF
3.6
days to weeks
1.6
4E-02
no
0.84
alpha-Lactose monohydrate
5989-81-1
FF
4.4
hours to days
-3.0
1E-06
no
0.30
1E+00
no
0.022
Amides, coco, N-[3-(dimethylamino)propyl]
68140-01-2
EPA,FF
3.6
days to weeks
3.3
Amides, coco, N-[3-(dimethylamino)propyl], alkylation products with sodium 3-chloro-2-hydroxypropanesulfonate
1.0
70851-08-0
FF
3.7
days to weeks
-0.3
5E-04
no
0.29
Amides, coco, N-[3-(dimethylamino)propyl], N-oxides
68155-09-9
EPA
3.9
days
1.6
4E-02
no
0
Amides, tall-oil fatty, N,N-bis(hydroxyethyl)
68155-20-4
EPA,FF
4.0
days
3.2
1E+00
no
5.8
Amines, C14-18; C16-18-unsaturated, alkyl, ethoxylated
68155-39-5
EPA
3.5
days to weeks
4.3
1.0
1E+00
no
0
Amines, C8-18 and C18-unsatd. alkyl
68037-94-5
EPA
4.0
days
2.5
1.0
3E+01
no
0
Amines, coco alkyl, acetate
61790-57-6
EPA
3.8
days
2.4
1.0
8E+00
no
0
Amines, coco alkyl, ethoxylated
61791-14-8
EPA,FF
3.7
days to weeks
1.9
1.0
1E+00
no
2.0
Amines, ditallow alkyl, acetates
71011-03-5
FF
3.6
days to weeks
8.7
5E+05
no
0.020
Amines, hydrogenated tallow alkyl, acetates
61790-59-8
FF
3.6
days to weeks
4.1
1E+01
no
0.024
Amines, hydrogenated tallow alkyl, ethoxylated
61790-82-7
FF
3.5
days to weeks
3.5
1.0
1E+00
no
0.002
Amines, N-coco alkyltrimethylenedi-
61791-63-7
FF
3.9
days
6.7
1.0
6E+00
no
0.004
Amines, tallow alkyl, acetates
61790-60-1
FF
3.6
days to weeks
3.9
9E+00
no
0.074
1E+00
no
3.6
2E-01
no
0
8E-10
no
0.85
Amines, tallow alkyl, ethoxylated
61791-26-2
FF
3.5
days to weeks
3.4
Amines, tallow alkyl, ethoxylated, acetates (salts)
68551-33-7
EPA
3.4
days to weeks
2.3
1.0
Aminotrimethylene phosphonic acid
6419-19-8
EPA,FF
3.1
weeks
-1.0
Aminotrimethylenephosphonic acid potassium salt
27794-93-0
FF
3.1
weeks
-3.7
2E-07
no
0.004
Ammonium C6-C10 alcohol ethoxysulfate
68187-17-7
EPA,FF
3.8
days
1.9
8E-02
no
0.30
Ammonium citrate
7632-50-0
EPA,FF
4.2
days
-3.2
7E-07
no
0.006
Ammonium citrate dibasic
3012-65-5
FF
3.8
days
-2.3
5E-06
no
0.10
Ammonium lactate
515-98-0
FF
3.8
days
-1.8
1E-05
no
0.35
Ampicillin
69-53-4
FF
4.0
days
0.8
7E-01
no
0.10
Basic Violet 10
81-88-9
FF
2.9
weeks
1.2
2E-02
no
0.008
1.9
7.3
0.0
0.7
S37
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
d
Benzenesulfonic acid, (1-methylethyl)-, ammonium salt
37475-88-0
EPA,FF
3.5
days to weeks
1.2
0.0
2E-05
no
0.002
Benzenesulfonic acid, (1-methylethyl)-, sodium salt (1:1)
28348-53-0
FF
3.5
days to weeks
0.1
0.0
1E-06
no
0.010
Benzenesulfonic acid, C10-16-alkyl derivs., potassium salts
68584-27-0
EPA,FF
3.6
days to weeks
2.6
0.0
4E-04
no
0.30
90218-35-2
FF
3.3
days to weeks
3.4
0.0
3E-03
no
0.008
46830-22-2
EPA
3.7
days to weeks
0.6
1.0
2E+01
no
0
Benzyldimethyldodecylammonium chloride
139-07-1
FF
3.6
days to weeks
2.5
1.0
1E+00
no
0.020
Benzyldimethylhexadecylammonium chloride
122-18-9
FF
3.6
days to weeks
3.5
1.0
1E+00
no
0.026
Benzylsuccinic acid
884-33-3
EPA
4.3
hours to days
0.9
8E-03
no
0
Benzenesulfonic acid, dodecyl-, branched, compds. with 2propanamine Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)ammonium chloride
Benzyltrimethylammonium chloride
56-93-9
FF
3.6
days to weeks
-0.4
1.0
1E+01
no
0.47
Bicine
150-25-4
EPA,FF
4.0
days
-2.5
0.0
3E-09
no
0.004
Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt
119616-38-5
FF
3.4
days to weeks
-1.0
1E-04
no
0.004
Bis(1-methylethyl)naphthalenesulfonic acid, cyclohexylamine salt
68425-61-6
EPA,FF
3.1
weeks
3.9
0.0
7E-03
no
0.004
Bis(tridecyl) sodium sulfosuccinate
2673-22-5
FF
4.2
days
5.8
0.0
6E-01
no
1.1
35657-77-3
EPA,FF
2.0
months
-4.0
1E-07
yes
1.2
1E+00
no
2.0
1E+02
no
0
3E-04
no
0.020
2E+10
no
0.004
Bishexamethylenetriamine penta methylene phosphonic acid Bronopol
52-51-7
EPA,FF
3.7
days to weeks
0.0
C.I. Pigment orange 5
3468-63-1
EPA
3.1
weeks
5.1
1.0
C10-C16 (Alkyl) benzenesulfonic acid-triethanolamine salt
68584-25-8
FF
3.4
days to weeks
2.4
Canola oil
120962-03-0
FF
4.1
days
13
Caprylamidopropyl Betaine
73772-46-0
FF
4.3
hours to days
-0.7
1E+00
no
0.018
Castor oil
8001-79-4
FF
4.4
hours to days
10
1E+07
no
0.70
Cetyl trimethyl ammonium bromide
57-09-0
EPA
3.6
days to weeks
2.6
4E-01
no
0
Chromium (III) acetate
1066-30-4
EPA
3.5
days to weeks
-0.1
8E-04
no
0
Coco dimethylamine oxide
61788-90-7
FF
3.8
days
3.4
3E+00
no
0.17
Coco-betaine
68424-94-2
EPA
4.1
days
1.4
3E-02
no
0
Coconut oil
8001-31-8
FF
4.4
hours to days
9.7
5E+06
no
0.008
0.0
1.0
S38
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Complex substituted keto-amine
143106-84-7
EPA
2.6
weeks to months
4.0
1E+01
no
0
Cremophor(R) EL
61791-12-6
EPA,FF
3.6
days to weeks
1.3
2E-02
no
1.8
Crissanol A-55
31726-34-8
EPA,FF
3.7
days to weeks
0.3
2E-03
no
4.3
Cured silicone rubber-polydimethylsiloxane
63148-62-9
EPA,FF
3.4
days to weeks
7.13
1E+04
no
1.6
D-(-)-Lactic acid
10326-41-7
EPA
4.2
days
-0.7
1E-07
no
0
Daidzein
486-66-8
FF
3.6
days to weeks
2.9
8E-01
no
0.004
Dapsone
80-08-0
EPA,FF
3.3
days to weeks
1.4
3E-02
no
0.028
Decamethylcyclopentasiloxane
541-02-6
FF
3.3
days to weeks
7.0
9E+03
no
0.11
Decyldimethyl amine
1120-24-7
EPA,FF
3.6
days to weeks
3.3
1.0
4E+01
no
0.70
D-Glucitol
50-70-4
EPA,FF
4.4
hours to days
-1.6
13.6
1.0
2E-05
no
0.30
D-Gluconic acid
526-95-4
EPA,FF
4.6
hours to days
-1.7
-3.6
0.0
5E-16
no
0.032
D-Glucose
50-99-7
EPA
4.2
days
-1.8
12.9
1.0
2E-05
no
0
Diammonium bis[carbonato-O]dihydroxyzirconate
68309-95-5
FF
3.4
days to weeks
-1.6
1.0
1E+00
no
0.006
3.8
0.0
2.4
0.0
Didecyl-methyl-oxido-azanium
100545-50-4
FF
3.9
days
5.3
2E+02
no
0.032
Diethylenetriaminepenta(methylene-phosphonic acid)
15827-60-8
EPA,FF
2.2
months
-4.5
3E-08
yes
0.16
Diethylenetriaminepenta(methylenephosphonic acid) sodium salt
22042-96-2
EPA,FF
2.2
months
-9.7
2E-13
yes
0.068
Diisopropylnaphthalenesulfonic acid
28757-00-8
EPA
3.3
days to weeks
2.5
3E-04
no
0
68937-55-3
FF
3.2
weeks
3.2
2E+00
no
0.99
2610-11-9
FF
3.1
weeks
2.6
4E-01
no
0.16
Di-secondary-butylphenol
5510-99-6
EPA
3.5
days to weeks
3.5
3E+00
no
0
Disodium dodecyl(sulphonatophenoxy)benzenesulphonate
28519-02-0
EPA
3.4
days to weeks
2.8
6E-04
no
0
Disodium ethylenediaminediacetate
38011-25-5
EPA,FF
4.5
hours to days
-2.6
3E-06
no
1.5
Disodium ethylenediaminetetraacetate dihydrate
6381-92-6
EPA
4.4
hours to days
-5.9
1E-09
no
0
Dodecene-1-sulfonic acid, sodium salt
30965-85-6
FF
3.9
days
1.5
0.0
3E-05
no
0.068
Dodecylbenzene sulfonic acid salts
42615-29-2
EPA,FF
3.8
days
4.0
0.0
1E-02
no
0.52
Dimethylsiloxane, propylene oxide/ethylene oxide block copolymer Direct Red 81
0.0
0.0
S39
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
4E-03
no
1.5
d
Dodecylbenzene sulfonic acid, monoethanolamine salt
26836-07-7
EPA,FF
3.6
days to weeks
3.6
Dodecylbenzene sulphonic acid, morpholine salt
12068-08-5
EPA,FF
3.4
days to weeks
4.0
9E+00
no
0.006
EO-C7-9-iso; C8 rich alcohols
78330-19-5
EPA,FF
3.4
days to weeks
0.8
6E-03
no
2.4
EO-C9-11-iso; C10 rich alcohols
78330-20-8
EPA,FF
3.8
days
3.5
3E+00
no
2.3
1E+01
no
0
1E+00
no
0.008
Epoxy resin
61788-97-4
EPA
2.7
weeks to months
4.1
Erucic amidopropyl dimethyl betaine
149879-98-1
EPA,FF
4.0
days
2.7
Ethanol, 2,2,2-nitrilotris-, tris(dihydrogen phosphate) (ester), sodium salt
68171-29-9
FF
3.0
weeks
-2.5
3E-06
no
0.022
Ethanol, 2,2'-iminobis-, N-coco alkyl derivs., N-oxides
61791-47-7
EPA
4.0
days
1.8
6E-02
no
0
25446-78-0
EPA,FF
3.5
days to weeks
1.6
4E-05
no
0.078
68649-44-5
FF
3.3
days to weeks
-0.4
4E-04
no
0.12
Ethanolamine
141-43-5
EPA,FF
3.9
days
-0.2
1E+00
no
2.3
Ethanol, 2-[2-[2-(tridecyloxy)ethoxy]ethoxy]-, hydrogen sulfate, sodium salt Ethanol, 2-amino-, reaction products with ammonia, byproducts from, phosphonomethylated
1.0
0.0
9.5
1.0
Ethanolamine hydrochloride
2002-24-6
FF
3.8
days
-2.2
7E-06
no
0.088
Ethoxylated fatty acid, coco, reaction product with ethanolamine
61791-08-0
EPA,FF
3.6
days to weeks
-0.7
2E-04
no
1.4
Ethoxylated propoxylated C12-14 alcohols
68439-51-0
EPA,FF
3.8
days
4.1
1E+01
no
10.4
Ethoxylated sorbitan trioleate
9005-70-3
EPA
3.7
days to weeks
11
1E+05
no
0
Ethylacetoacetate
141-97-9
EPA
3.9
days
1.2
2E-02
no
0
Ethylcellulose
9004-57-3
EPA
3.1
weeks
5.3
2E+02
no
0
0.0
Ethylene glycol diethyl ether
629-14-1
EPA
3.7
days to weeks
1.1
1E-02
no
0
Ethylene glycol dimethyl ether
110-71-4
EPA
3.7
days to weeks
0.6
4E-03
no
0
Ethyllactate
687-47-8
EPA
4.0
days
0.3
2E-03
no
0
Fatty acids Fatty acids, C18-unsatd., dimers, compds. with diethylenetriamine-tall-oil fatty acid reaction products
67254-79-9
EPA
4.1
days
4.4
2E+01
no
0
68647-57-4
FF
4.0
days
10
1E+07
no
0.006
Fatty acids, C18-unsatd., dimers, ethoxylated propoxylated
68308-89-4
FF
3.5
days to weeks
6.6
4E+03
no
0.99
Fatty acids, coco, ethoxylated
61791-29-5
FF
3.8
days
1.9
7E-02
no
0.42
S40
compound Fatty acids, coco, reaction products with diethylenetriamine and soya fatty acids, ethoxylated, chloromethane-quaternized Fatty acids, tall oil reaction products w/acetophenone, formaldehyde & thiourea Fatty acids, tall-oil, reaction products with diethylenetriamine
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
68604-75-1
FF
3.2
weeks
4.5
3E+01
no
0.002
68188-40-9
EPA,FF
3.6
days to weeks
4.9
8E+01
no
0.71
61790-69-0
EPA
3.6
days to weeks
2.8
6E-01
no
0
Fatty acids, tallow, sodium salts
8052-48-0
EPA
4.1
days
2.3
2E-01
no
0
Fatty quaternary ammonium chloride
61789-68-2
EPA
3.8
days
0.8
1E+00
no
0
FD & C blue no. 1
3844-45-9
EPA,FF
2.5
weeks to months
-1.9
1E-05
yes
0.39
1.0
Formamide
75-12-7
EPA,FF
4.0
days
-0.1
7E-04
no
1.4
Formic acid, potassium salt
590-29-4
EPA,FF
4.2
days
-2.2
6E-06
no
5.4
Galactomannan
11078-30-1
EPA
3.7
days to weeks
3.1
1E+00
no
0
Glycine
56-40-6
FF
4.2
days
-1.6
2E-05
no
0.002
135-37-5
EPA
4.2
days
-4.9
1E-08
no
0
19019-43-3
FF
4.4
hours to days
-5.8
2E-09
no
1.5
Glycine, N,N'-1,2-ethanediylbis [N-(carboxymethyl)-, disodium salt
139-33-3
EPA,FF
4.4
hours to days
-6.4
4E-10
no
2.2
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, sodium salt (1:5)
140-01-2
FF
4.3
hours to days
-9.0
9E-13
no
0.010
Glycolic acid sodium salt
2836-32-0
EPA,FF
4.3
hours to days
-3.1
7E-07
no
7.4
Glyoxal
107-22-2
EPA,FF
4.2
days
-0.5
4E-04
no
0.26
Glyoxylic acid
298-12-4
EPA
4.3
hours to days
-0.8
0.0
3E-08
no
0
Hexyl sodium sulfate
2207-98-9
FF
3.9
days
0.4
0.0
2E-06
no
0.21
Hydroxyacetic acid ammonium salt
35249-89-9
EPA,FF
3.8
days
-2.1
9E-06
no
0.006
Hydroxylamine hydrochloride
5470-11-1
FF
3.7
days to weeks
-2.3
5E-06
no
0.53
Hydroxysultaine
13197-76-7
EPA
3.9
days
-0.3
5E-04
no
0
Iminodiacetic acid disodium salt hydrate
17593-73-6
FF
3.7
days to weeks
0.2
2E-03
no
0.088
Isoascorbic acid
89-65-6
EPA,FF
4.3
hours to days
-1.0
1E-09
no
0.006
Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt Glycine, N-(carboxymethyl)-N-2(carboxymethyl)aminoethyl-, trisodium salt
-0.5
2.4
3.3
2.1
0.0
0.0
0.0
S41
compound Isooctanol
CAS 26952-21-6
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
EPA,FF
3.8
days
2.0
sourcea
exp. log Koc
pKa
αe
d
5.4
pred. ≥10% g
freq. (%) h
1E-01
no
0.024
Isoquinoline
119-65-3
FF
3.7
days to weeks
1.8
6E-02
no
0.012
Isotridecanol, ethoxylated
9043-30-5
EPA,FF
3.3
days to weeks
2.0
1E-01
no
6.2
Lactose
63-42-3
EPA
4.6
hours to days
-3.1
8E-07
no
0
L-Dilactide
4511-42-6
EPA
4.1
days
1.7
5E-02
no
0
Lecithin
8002-43-5
FF
3.7
days to weeks
8.2
2E+05
no
0.30
L-Glutamic acid
56-86-0
FF
4.4
hours to days
-1.9
2.2
0.0
2E-10
no
0.16
L-Lactic acid
79-33-4
EPA,FF
4.2
days
-0.7
3.8
0.0
1E-07
no
0.024
Maleic acid, sodium salt
18016-19-8
FF
4.5
hours to days
-1.6
3E-05
no
0.41
Methoxyacetic acid
625-45-6
FF
4.1
days
-0.3
2E-07
no
1.4
Methyl vinyl ketone
78-94-4
EPA
3.7
days to weeks
1.3
2E-02
no
0
Monoethanolamine borate
10377-81-8
EPA
3.7
days to weeks
-0.1
9E-04
no
0
Muconic acid
505-70-4
EPA
4.4
hours to days
0.0
1E-03
no
0
N,N'-Dibutylthiourea
109-46-6
EPA,FF
4.3
hours to days
2.7
5E-01
no
0.002
8E-01
no
0.88
3E-03
no
0.52
3.6
0.0
Kd f (Lkg-1)
0.0
N,N-Dimethyldecylamine oxide
2605-79-0
EPA,FF
3.8
days
2.9
N,N-Dimethyl-methanamine-n-oxide
1184-78-7
EPA,FF
3.7
days to weeks
0.5
N,N-Dimethyloctadecylamine hydrochloride
1613-17-8
EPA
3.6
days to weeks
4.0
9E+00
no
0 0.002
4.7
0.0
N,N''-methylenebis(urea)
13547-17-6
FF
3.7
days to weeks
-0.8
2E-04
no
N,N'-Methylenebisacrylamide
110-26-9
EPA
4.0
days
0.0
1E-03
no
0
Naphthenic acid ethoxylate
68410-62-8
EPA,FF
3.4
days to weeks
1.3
2E-02
no
3.9
N-Butyryl tri-n-hexyl citrate
82469-79-2
FF
4.7
hours to days
5.3
2E+02
no
0.058
Nitrazepam
146-22-5
EPA
3.5
days to weeks
2.4
2E-01
no
0
Nitrilotriacetamide
4862-18-4
EPA
3.9
days
-1.8
2E-05
no
0
Nitrilotriacetic acid trisodium monohydrate
18662-53-8
EPA,FF
4.4
hours to days
-5.5
3E-09
no
0.74
N-Lauryl-2-pyrrolidone
2687-96-9
EPA,FF
4.0
days
3.2
2E+00
no
0.27
N-Oleyl diethanolamide
13127-82-7
EPA
3.6
days to weeks
3.7
5E+00
no
0
S42
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c days to weeks
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.5
3E-03
no
1.1
pKa
αe
d
N-Propyl zirconate
23519-77-9
EPA,FF
3.4
N-Tallowalkyltrimethylenediamines
61790-85-0
EPA,FF
3.1
weeks
7.9
8E+04
no
0.11
Octamethylcyclotetrasiloxane
556-67-2
FF
3.4
days to weeks
5.8
7E+02
no
0.14
Oils, pine
8002-09-3
EPA,FF
3.4
days to weeks
2.0
1E-01
no
0.92
Oxirane, methyl-, polymer with oxirane, monomethyl ether
9063-06-3
FF
3.5
days to weeks
-0.6
3E-04
no
0.002
Pentaerythritol tris[3-(1-aziridinyl)propionate]
57116-45-7
FF
3.0
weeks
-0.6
3E-04
no
0.042
Pentaethylenehexamine
4067-16-7
FF
3.8
days
-1.3
9E+01
no
0.068
Petrolatum (petroleum), oxidized
64743-01-7
FF
2.8
weeks
3.1
1E+00
no
0.12
Phosphonic acid (dimethlamino(methylene))
29712-30-9
EPA
3.2
weeks
-0.1
8E-04
no
0
3794-83-0
EPA
3.7
days to weeks
-6.3
5E-10
no
0
2235-43-0
EPA,FF
3.1
weeks
-6.5
3E-10
no
0.56
Phosphoric acid, dodecyl ester, potassium salt
39322-78-6
FF
3.7
days to weeks
1.9
7E-02
no
0.002
Phosphoric acid, mixed decyl and octyl esters
68412-60-2
EPA
4.3
hours to days
5.3
2E+02
no
0
Pigment Red 5
6410-41-9
FF
3.2
weeks
5.7
5E+02
no
0.88
Pluronic F-127
9003-11-6
EPA,FF
3.3
days to weeks
-1.4
4E-05
no
2.6
Poly(dimethylsiloxane-co-methylphenylsiloxane)
63148-52-7
FF
3.2
weeks
9.2
2E+06
no
0.53
127087-87-0
EPA,FF
3.3
days to weeks
2.6
4E-01
no
17.0
61827-42-7
FF
3.4
days to weeks
1.2
2E-02
no
2.8
Poly(oxy-1,2-ethanediyl), alpha-tridecyl-omega-hydroxy-
24938-91-8
EPA,FF
3.6
days to weeks
2.2
2E-01
no
1.6
Poly(oxy-1,2-ethanediyl),a-(dinonylphenyl)-w-hydroxy-
9014-93-1
EPA,FF
3.6
days to weeks
5.2
1E+02
no
0.080
Polyacrylate
9003-01-4
EPA
5.5
hours
0.6
4E-03
no
0
Polybutenes
9003-29-6
FF
3.4
days to weeks
15
8E+11
no
0.006
Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
Poly(oxy-1,2-ethanediyl), .alpha.-(octylphenyl)omega-hydroxy-, branched Poly(oxy-1,2-ethanediyl), .alpha.-isodecylomega.-hydroxy-
1.0
Polyetheramine
9046-10-0
EPA
3.3
days to weeks
0.2
1E+00
no
0
Polyethylene Glycol
25322-68-3
EPA,FF
3.7
days to weeks
-1.5
1.0
3E-05
no
14.4
Polyethylene glycol monobutyl ether
9004-77-7
EPA,FF
3.8
days
-0.2
6E-04
no
0.50
S43
compound
CAS
Polyethylene glycol monooleate
9004-96-0
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
FF
3.7
days to weeks
3.4
sourcea
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-03
no
2.3
d
Polyethylene glycol monooleyl ether
9004-98-2
FF
3.5
days to weeks
3.5
3E+00
no
0.050
Polyethylene glycol tridecyl ether phosphate
9046-01-9
EPA,FF
3.3
days to weeks
2.7
5E-01
no
0.89
Polyethylene glycol trimethylnonyl ether
60828-78-6
FF
3.6
days to weeks
1.8
6E-02
no
0.036
Polyethylene Polyamine-
68131-73-7
FF
3.8
days
-1.3
9E+01
no
0.008
Polyethyleneglycol 300 monodecylether
26183-52-8
FF
3.7
days to weeks
1.4
3E-02
no
0.016
Polyhexamethylene adipamide
32131-17-2
EPA
3.7
days to weeks
2.7
5E-01
no
0
Polyoxyethylene stearate
9004-99-3
FF
3.7
days to weeks
3.5
3E+00
no
0.002
Polypropylene Glycol
25322-69-4
EPA,FF
3.6
days to weeks
-0.4
4E-04
no
0.39
1.0
Polysorbate 60
9005-67-8
EPA,FF
3.0
weeks
-0.1
8E-04
no
0.93
Polyvinyl alcohol
9002-89-5
EPA
4.6
hours to days
-2.8
1E-06
no
0
Polyvinylpyrrolidone
9003-39-8
FF
4.0
days
0.9
8E-03
no
0.018
Potassium oleate
143-18-0
FF
4.1
days
2.3
2E-04
no
1.6
Propanimidamide, 2,2''-azobis[2-methyl-, dihydrochloride
2997-92-4
EPA
3.1
weeks
-2.3
5E-06
no
0
Propanol, 1(or 2)-(2-methoxymethylethoxy)-
34590-94-8
EPA,FF
3.7
days to weeks
0.1
1E-03
no
2.0
Pyridine, alkyl derivs., hydrochlorides
68607-19-2
EPA,FF
3.4
days to weeks
0.6
4E-03
no
0.006
Pyridinium, 1-(phenylmethyl)-, alkyl derivs., chlorides
100765-57-9
FF
3.4
days to weeks
0.1
1E-03
no
0.008
Pyridinium, 1-(phenylmethyl)-, Et Me derivs., chlorides
68909-18-2
EPA,FF
3.4
days to weeks
0.4
3E-03
no
0.90
Quaternary amine compounds
61789-18-2
EPA
3.7
days to weeks
1.5
1.0
8E+01
no
0
68607-28-3
EPA,FF
3.6
days to weeks
2.4
1.0
1E+00
no
1.8
61789-71-7
FF
3.6
days to weeks
2.5
1.0
1E+00
no
0.17
68956-79-6
FF
3.6
days to weeks
3.0
1.0
1E+00
no
0.070
Quinaldine
91-63-4
FF
3.6
days to weeks
2.2
0.0
2E-01
no
0.060
Sodium (C10-16)alkylbenzenesulfonate
68081-81-2
FF
3.6
days to weeks
2.0
0.0
1E-04
no
0.91
Sodium (S)-lactate
867-56-1
FF
4.2
days
-0.7
2E-04
no
0.37
Quaternary ammonium compounds, (oxydi-2,1ethanediyl)bis[coco alkyldimethyl, dichlorides Quaternary ammonium compounds, benzylcoco alkyldimethyl, chlorides Quaternary ammonium compounds, C12-18alkyl[(ethylphenyl)methyl]dimethyl, chlorides
0.0
5.7
S44
compound
CAS
Sodium 1-octanesulfonate
5324-84-5
RfD (mg kg-1 d-1)
est. log Koc d
BIOWIN results b
primary deg. timeframe c
EPA
4.0
days
0.3
sourcea
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-06
no
0
d
Sodium acrylate
7446-81-3
FF
4.1
days
-1.7
2E-05
no
0.002
Sodium benzoate
532-32-1
EPA,FF
3.7
days to weeks
-1.1
8E-05
no
0.088
Sodium chloroacetate
3926-62-3
EPA,FF
4.0
days
-1.8
2E-05
no
0.006
Sodium cocaminopropionate
8033-69-0
EPA
3.7
days to weeks
1.7
5E-02
no
0
Sodium decyl sulfate
142-87-0
EPA,FF
3.8
days
1.5
3E-05
no
0.21
Sodium diacetate
126-96-5
EPA,FF
4.1
days
-1.9
1E-05
no
0.026
Sodium dichloroisocyanurate
2893-78-9
EPA
3.6
days to weeks
0.9
7E-03
no
0
Sodium erythorbate
6381-77-7
EPA,FF
4.3
hours to days
-3.9
1E-07
no
7.2
0.0
8E-06
no
0.35
0.5
7E-07
no
0.88
0.0 0
Sodium ethasulfate
126-92-1
EPA,FF
3.8
days
0.9
Sodium formaldehyde bisulfite
870-72-4
FF
4.0
days
-2.8
Sodium hydroxymethyl glycinate
70161-44-3
FF
4.3
hours to days
-3.7
2E-07
no
0.014
Sodium lactate
72-17-3
FF
4.2
days
-2.9
1E-06
no
0.026
Sodium ligninsulfonate
8061-51-6
EPA
3.6
days to weeks
-0.7
0.0
2E-07
no
0
Sodium octyl sulfate
142-31-4
EPA,FF
3.8
days
0.9
0.0
9E-06
no
0.26
Sodium salicylate
54-21-7
EPA
3.7
days to weeks
-0.5
3E-04
no
0
Sodium trichloroacetate
650-51-1
EPA
3.5
days to weeks
-1.2
3E-11
no
0
Sodium xylenesulfonate
1300-72-7
EPA,FF
3.5
days to weeks
-0.1
0.0
8E-07
no
0.024
Sorbitan sesquioleate
8007-43-0
FF
4.1
days
7.5
0.0
3E+01
no
1.2
Sorbitane trioleate
26266-58-0
FF
4.3
hours to days
21
0.0
1E+15
no
0.64
Soybean oil, methyl esters
67784-80-9
FF
3.9
days
4.6
4E+01
no
0.10
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, sodium salt (1:2)
18472-87-2
FF
1.7
recalcitrant
4.4
3E+01
no
0.040
Starch
9005-25-8
EPA,FF
4.4
hours to days
1.0
1E-02
no
0.26
Sugar
57-50-1
EPA,FF
4.2
days
-2.2
6E-06
no
0.64
6.9
0.3
0.6
12.6
0.0
1.0
S45
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
pKa
αe
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
0.0
2E-04
no
0.52
1E+03
no
0
0.0
6E-04
no
0.61
0.0
5E-09
no
0.39
d
Sulfonic acids, C14-16-alkane hydroxy and C14-16-alkene, sodium salts
68439-57-6
EPA,FF
3.9
days
2.2
Sulfonic acids, petroleum
61789-85-3
EPA
3.3
days to weeks
6.1
Sulfuric acid, mono-C14-18-alkyl esters, sodium salts
68081-98-1
FF
3.6
days to weeks
2.8
Sunset Yellow FCF
2783-94-0
FF
3.3
days to weeks
0.9
Symclosene
87-90-1
EPA
3.5
days to weeks
1.4
3E-02
no
0
Tall oil, compound with diethanolamine
68092-28-4
EPA
3.8
days
2.27
2E-01
no
0
Terephthalic acid ethylene glycol polyethylene glycol polymer
9016-88-0
FF
3.6
days to weeks
1.3
2E-02
no
0.002
tert-Butyl hydroperoxide (70% solution in water)
75-91-2
EPA,FF
3.6
days to weeks
0.8
7E-03
no
3.4
tert-Butyl perbenzoate
614-45-9
EPA
3.4
days to weeks
2.3
2E-01
no
0
Tetraacetylethylenediamine
10543-57-4
FF
3.5
days to weeks
-0.4
1.0
1E+00
no
0.002
Tetraethylenepentamine
112-57-2
EPA,FF
3.8
days
-1.0
1.0
6E+01
no
0.068
Tetrakis(triethanolaminato)zirconium (IV)
101033-44-7
EPA,FF
2.7
weeks to months
-6.8
2E-10
yes
2.8
Tetramethylammonium Chloride
75-57-0
EPA,FF
3.7
days to weeks
-1.5
1.0
9E+00
no
8.2
Tetrapropylammonium bromide
1941-30-6
FF
3.5
days to weeks
0.7
1.0
4E+01
no
0.068
1.0
1E+00
no
0.004
0.8
12.8
9.7
1.0
Thiamine hydrochloride
67-03-8
FF
3.2
weeks
-1.6
Titanium, bis[2-[bis(2-hydroxyethyl)amino.kappa.N]ethanolato-.kappa.O]bis(2-propanolato)-
36673-16-2
FF
3.1
weeks
-2.7
2E-06
no
0.002
Triethanolamine hydrochloride
637-39-8
FF
4.0
days
-2.9
1E-06
no
1.1
Triethyl citrate
77-93-0
EPA
4.0
days
0.6
4E-03
no
0
Triethyl phosphate
78-40-0
EPA,FF
4.1
days
1.5
3E-02
no
3.0
Triethylenetetramine
112-24-3
FF
3.8
days
-0.7
4E+01
no
0.068
Trimethyl ammonium chloride
593-81-7
EPA,FF
3.7
days to weeks
-0.65
2E-04
no
1.5
Trimethylolpropane triglycidyl ether
30499-70-8
FF
3.2
weeks
1.0
Tri-n-butyl tetradecyl phosphonium chloride
81741-28-8
EPA,FF
3.9
days
3.4
Tripropylene glycol methyl ether
25498-49-1
EPA
3.7
days to weeks
0.1
Tris(hydroxymethyl)amine
14002-32-5
EPA
3.8
days
0.0
9.9
1.0
1.0
1.0
1E-02
no
0.008
1E+00
no
7.7
1E-03
no
0
1E+01
no
0
S46
compound
CAS
sourcea
BIOWIN results b
primary deg. timeframe c
RfD (mg kg-1 d-1)
est. log Koc d
exp. log Koc
αe
pKa
d
Kd f (Lkg-1)
pred. ≥10% g
freq. (%) h
Trisodium ethylenediaminetetraacetate
150-38-9
EPA,FF
4.4
hours to days
-7.2
6E-11
no
2.2
Trisodium ethylenediaminetriacetate
139-89-9
EPA
4.2
days
-6.7
2E-10
no
0
Trisodium nitrilotriacetate
5064-31-3
FF
4.4
hours to days
-5.5
3E-09
no
8.7
Triton X-100
9002-93-1
EPA,FF
3.4
days to weeks
3.3
2E+00
no
0.012
Tryptone
73049-73-7
FF
3.8
days
2.8
7E-01
no
0.48
Zirconium, acetate lactate oxo ammonium complexes a
68909-34-2
EPA,FF
3.5
days to weeks
-2.2
6E-06
no
4.6
1
Source(s) by which compound was identified for the screening framework: list compiled by the EPA (EPA) or reported on FracFocus2 (FF). b Rating predicted by BIOWIN 4 model on a scale of 1.0 – 5.0 corresponding to expected time required for complete primary biodegradation in an aerobic aquatic environment. c Expected time required for “complete” primary biodegradation (defined as 6 half-lives) corresponding to predicted rating.6 d Estimated by EPI Suite,6 experimental values from software database included when available. e Protonated fraction of ionized species calculated according to eq (2) or assumed for likely ions without reported pka. f Sorption distribution coefficient, Kd, calculated according to eq (1). g Indicates whether or not compound was predicted to have ≥10% of the initial concentration remaining at a transport distance of 94 meters. Results shown for fast transport scenario. h Percentage of FracFocus reports identifying use of compound out of 50,024 reports acquired for the states of Colorado, North Dakota, Pennsylvania, and Texas.
S47 Table S7. Compounds classified as “no data” because a CAS number or unique structure could not be identified for entry into EPI Suite6 for transport parameter estimation. compound
CAS
source a
freq. (%) b
(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexene
58555-74-1
EPA
0
(C12-18)-N-alkyl propylenediamine
68155-37-3
FF
0.27
1,2-Ethanediamine, polymer with methyloxirane
25214-63-5
FF
0.002
2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate
9014-85-1
FF
0.012
2-acrylamido-2-methylpropanesulphonic acid sodium salt polymer
EPA
0
2-acrylethyl(benzyl)dimethylammonium Chloride 2-Butenediamide, (E)-, N,N'-bis [2-(4,5-dihydro-2-nortall-oil alkyl-1H-imidazol-1-yl)ethyl] derivs. 2-Ethylhexanol residue
EPA
0
68442-77-3
FF
1.5
68609-68-7
FF
0.10
2-Propenoic acid, 2-ethylhexyl ester, polymer with 2-hydroxyethyl 2-propenoate 2-Propenoic acid, 2-methyl-, polymer with 2-methyl-2-((1-oxo-2-propenyl)amino)-1propanesulfonic acid monosodium salt 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, sodium salt
36089-45-9
FF
0.99
136793-29-8
FF
0.11
28205-96-1
FF
0.53
2-Propenoic acid, 2-methyl-, polymer with octadecyl 2-methyl-2-propenoate
27401-06-5
FF
0.010
2-Propenoic acid, ammonium salt, polymer with 2-propenamide, sodium salt
910644-97-2
FF
0.56
113221-69-5
FF
0.41
111560-38-4
FF
0.41
2-Propenoic acid, polymer with 4-(1,1-dimethylethyl)phenol, formaldehyde, 2,5furandione, methyloxirane, 4-nonylphenol and oxirane
129828-31-5
FF
0.028
2-Propenoic acid, polymer with sodium ethanesulfonate, peroxydisulfuric acid, disodium salt- initiated, reaction products with tetrasodium ethenylidenebis (phosphonata)
397256-50-7
FF
0.62
2-Propenoic acid, polymer with sodium phosphinate
71050-62-9
EPA,FF
1.4
2-Propenoic acid, polymer with sodium phosphinate, sodium salt
129898-01-7
FF
0.68
2-Propenoic acid, telomer with sodium hydrogen sulfite
66019-18-9
EPA
0
EPA
0
2-Propenoic acid, ethyl ester, polymer with ethenyl acetate and 2,5-furandione, hydrolyzed 2-Propenoic acid, ethyl ester, polymer with ethenyl acetate and 2,5-furandione, hydrolyzed, sodium salt
2-Substituted aromatic amine salt 4-(1,1-Dimethylethyl)phenol, methyloxirane, formaldehyde polymer
68133-22-2
EPA
0
4-tert-Butylphenol, 4-nonylphenol, formaldehyde, oxirane, methyloxirane polymer
68188-99-8
FF
0.022
Acetic acid, hydroxy-, reaction products with triethanolamine
68442-62-6
EPA
0
EPA
0
Acetylenic alcohol Acryamide/ammonium acrylate coploymer
26100-47-0
FF
2.4
Acrylamide copolymer
38193-60-1
EPA,FF
1.0
Acrylamide-sodium acrylate copolymer
25987-30-8
EPA,FF
6.7
Acrylamide-sodium-2-acrylamido-2-methylpropane sulfonate copolymer
EPA
0
Acrylate copolymer
EPA
0
Acrylic acid styrene polymer
25085-34-1
FF
0.048
Acrylic acid/2-acrylamido-methylpropylsulfonic acid copolymer
37350-42-8
EPA
0
S48 compound
CAS
source a
Acrylic polymers
26006-22-4
EPA,FF
freq. (%) b 1.4
Acrylic resin
9065-11-6
EPA
0
Acyclic hydrocarbon blend
EPA
0
Alcohols
EPA
0
Alcohols, C10-12, ethoxylated
67254-71-1
FF
0.81
Alcohols, C11-14-iso-, C13-rich, butoxylated ethoxylated
228414-35-5
FF
0.004
Alcohols, C13-15, ethoxylated
64425-86-1
FF
0.15
Alcohols, C9-11-iso-,C10-rich, ethoxylated propoxylated
154518-36-2
FF
1.0
EPA
0
126950-60-5
EPA,FF
0.10
Aldehyde
EPA
0
Aliphatic acids
EPA
0
Aliphatic alcohol glycol ether
EPA
0
EPA,FF
0.002
Alkanes, C10-14
EPA
0
Alkanes, C1-2
EPA
0
Alcohols, C9-C22 Alcohols; C12-14-secondary
Aliphatic amine derivative
120086-58-0
Alkanes, C12-14-iso
EPA
0
FF
0.10
Alkanes, C13-16-iso
EPA
0
Alkanes, C2-3
EPA
0
Alkanes, C3-4
EPA
0
Alkanes, C4-5
EPA
0
Alkanolamine/aldehyde condensate
EPA
0
Alkenes, C
