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EC number: 939-350-2 | CAS number: 85409-22-9
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The level III fugacity modelling of EPIWEB v 4.1 was used which is a direct adaption of the methodology of Mackay’s EQC model, which is a well established and validated distribution model.
Data source
Reference
- Reference Type:
- other: software
- Title:
- Level III Fugacity model (EPIWEB v 4.1) estimation for quaternary ammonium compounds, benzyl-C12-14 (even-numbered)-alkyldimethyl, chlorides
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 012
- Bibliographic source:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.1. United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Media:
- other: air-water-sediment-soil
Test material
- Reference substance name:
- Quaternary ammonium compounds, benzyl-C12-14-alkyldimethyl, chlorides
- EC Number:
- 287-089-1
- EC Name:
- Quaternary ammonium compounds, benzyl-C12-14-alkyldimethyl, chlorides
- Cas Number:
- 85409-22-9
- IUPAC Name:
- 85409-22-9
- Reference substance name:
- quaternary ammonium compounds, benzyl-C12-14 (even-numbered)-alkyldimethyl, chlorides (Benzyl C12-14 alkyl dimethyl chloride)
- IUPAC Name:
- quaternary ammonium compounds, benzyl-C12-14 (even-numbered)-alkyldimethyl, chlorides (Benzyl C12-14 alkyl dimethyl chloride)
- Details on test material:
- - Name of test material: Quaternary ammonium compounds, benzyl-C12-14 (even-numbered)-alkyldimethyl, chlorides (Benzyl C12-14 alkyl dimethyl chloride)
-Alkyl chain composition:
C8: ≤2%
C10: ≤2%
C12: 60 to 80%
C14: 20 to 30%
C16: <10%
C18 and longer: ≤2%
Constituent 1
Constituent 2
Study design
- Test substance input data:
- Environmental parameters: All half-lifes (in air, water, soil and sediment), emissions, soil Koc and advection values derived by estimation methods within EPI Suite are used as the input environmental parameters. Other physchem parameters used for estimation are melting point, vapor pressure, Henry’s Law constant and log Kow.
- Environmental properties:
- See the above test substance input data
Results and discussion
Percent distribution in media
- Air (%):
- 0.03
- Water (%):
- 6.03
- Soil (%):
- 49.1
- Sediment (%):
- 44.93
Any other information on results incl. tables
Table: Calculation details
Percent distribution in air |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction xi= (mi/Mi)/ Σ(mi/Mi) |
Estimated percent distribution in air (estimate from level III fugacity model) |
Percent distribution in air x xi |
Estimated half-life (in hrs) in air (estimate from level III fugacity model) |
Half life in air x xi (in hrs) |
|
C8 |
0.02 |
283.89 |
7.04E-05 |
2.46E-02 |
0.00107 |
2.63E-05 |
7.31 |
1.80E-01 |
|
C10 |
0.02 |
311.94 |
6.41E-05 |
2.24E-02 |
0.00634 |
1.42E-04 |
6.76 |
1.51E-01 |
|
C12 |
0.65 |
340 |
1.91E-03 |
6.67E-01 |
0.0325 |
2.17E-02 |
6.3 |
4.20E+00 |
|
C14 |
0.21 |
368.05 |
5.71E-04 |
1.99E-01 |
0.0401 |
7.98E-03 |
5.89 |
1.17E+00 |
|
C16 |
0.08 |
396.11 |
2.02E-04 |
7.05E-02 |
0.00422 |
2.97E-04 |
5.53 |
3.90E-01 |
|
C18 |
0.02 |
424.16 |
4.72E-05 |
1.65E-02 |
0.058 |
9.54E-04 |
5.21 |
8.57E-02 |
|
|
∑1.00 |
|
∑2.87E-03 |
∑1.00E+00 |
|
∑0.03 |
|
∑6.18 |
|
Percent distribution in water |
|||||||||
Component |
Mass |
Molecular |
mi/Mi |
Mole fraction |
Estimated of percent distribution in water (estimate from level III fugacity model) |
Percent distribution in water x xi |
Estimated half-life (in hrs) in water (estimate from level III fugacity model) |
Half life in water x xi (in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.02 |
283.89 |
7.04E-05 |
2.46E-02 |
13.8 |
3.39E-01 |
360 |
8.85E+00 |
|
C10 |
0.02 |
311.94 |
6.41E-05 |
2.24E-02 |
10.8 |
2.42E-01 |
360 |
8.05E+00 |
|
C12 |
0.65 |
340 |
1.91E-03 |
6.67E-01 |
7.17 |
4.78E+00 |
360 |
2.40E+02 |
|
C14 |
0.21 |
368.05 |
5.71E-04 |
1.99E-01 |
2.57 |
5.12E-01 |
900 |
1.79E+02 |
|
C16 |
0.08 |
396.11 |
2.02E-04 |
7.05E-02 |
1.78 |
1.25E-01 |
900 |
6.34E+01 |
|
C18 |
0.02 |
424.16 |
4.72E-05 |
1.65E-02 |
1.81 |
2.98E-02 |
900 |
1.48E+01 |
|
|
∑1.00 |
|
∑2.87E-03 |
∑1.00E+00 |
|
∑6.03 |
|
∑514.44 |
|
Percent distribution in soil |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction |
Estimated of percent distribution in soil (estimate from level III fugacity model) |
Percent distribution in soil x xi |
Estimated half-life (in hrs) in soil (estimate from level III fugacity model) |
Half life in soil xxi(in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.02 |
283.89 |
7.04E-05 |
2.46E-02 |
76.4 |
1.88E+00 |
720 |
1.77E+01 |
|
C10 |
0.02 |
311.94 |
6.41E-05 |
2.24E-02 |
65.9 |
1.47E+00 |
720 |
1.61E+01 |
|
C12 |
0.65 |
340 |
1.91E-03 |
6.67E-01 |
51.9 |
3.46E+01 |
720 |
4.80E+02 |
|
C14 |
0.21 |
368.05 |
5.71E-04 |
1.99E-01 |
38.6 |
7.68E+00 |
1.80E+03 |
3.58E+02 |
|
C16 |
0.08 |
396.11 |
2.02E-04 |
7.05E-02 |
40.4 |
2.85E+00 |
1.80E+03 |
1.27E+02 |
|
C18 |
0.02 |
424.16 |
4.72E-05 |
1.65E-02 |
30.6 |
5.03E-01 |
1.80E+03 |
2.96E+01 |
|
|
∑1.00 |
|
∑2.87E-03 |
∑1.00E+00 |
|
∑49.01 |
|
∑1028.88 |
|
Percent distribution in sediment |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction |
Estimated of percent distribution in sediment (estimate from level III fugacity model) |
Percent distribution in sediment x xi |
Estimated half-life (in hrs) in sediment (estimate from level III fugacity model) |
Half life in sediment xxi(in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.02 |
283.89 |
7.04E-05 |
0.024581063 |
9.79 |
2.41E-01 |
3.24E+03 |
7.96E+01 |
|
C10 |
0.02 |
311.94 |
6.41E-05 |
0.022370706 |
23.3 |
5.21E-01 |
3.24E+03 |
7.25E+01 |
|
C12 |
0.65 |
340 |
1.91E-03 |
0.667045093 |
40.9 |
2.73E+01 |
3.24E+03 |
2.16E+03 |
|
C14 |
0.21 |
368.05 |
5.71E-04 |
0.199082565 |
58.8 |
1.17E+01 |
8.10E+03 |
1.61E+03 |
|
C16 |
0.08 |
396.11 |
2.02E-04 |
0.070468485 |
57.8 |
4.07E+00 |
8.10E+03 |
5.71E+02 |
|
C18 |
0.02 |
424.16 |
4.72E-05 |
0.016452089 |
67.5 |
1.11E+00 |
8.10E+03 |
1.33E+02 |
|
|
∑1.00 |
|
∑2.87E-03 |
∑1.00E+00 |
|
∑44.93 |
|
∑4629.98 |
|
RESULT DETAILS:
C8: Quaternary ammonium compounds, benzyl-C8-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCC)(C)(C)
MOL FOR: C17 H30 CL1 N1
Molecular Wt: 283.89
Henry's LC : 2.45e-012 atm-m3/mole (Henrywin program)
Vapor Press : 5.18e-010 mm Hg (Mpbpwin program)
Liquid VP : 3.38e-008 mm Hg (super-cooled)
Melting Pt : 208 deg C (Mpbpwin program)
Log Kow : 0.96 (Kowwin program)
Soil Koc : 2.46e+004 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00107 7.31 1000
Water 13.8 360 1000
Soil 76.4 720 1000
Sediment 9.79 3.24e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 8.6e-016 2.62 0.276 0.0872 0.0092
Water 1.48e-017 686 356 22.9 11.9
Soil 1.6e-018 1.9e+003 0 63.2 0
Sediment 9.2e-018 54 5.05 1.8 0.168
Persistence Time: 860 hr
Reaction Time: 977 hr
Advection Time: 7.13e+003 hr
Percent Reacted: 88
Percent Advected: 12
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 7.308
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.892 (weeks )
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
C10: Quaternary ammonium compounds, benzyl-C10-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCCCC)(C)(C)
MOL FOR: C19 H34 CL1 N1
Molecular Wt: 311.94
Henry's LC : 4.32e-012 atm-m3/mole (Henrywin program)
Vapor Press : 9.95e-011 mm Hg (Mpbpwin program)
Liquid VP : 8.31e-009 mm Hg (super-cooled)
Melting Pt : 219 deg C (Mpbpwin program)
Log Kow : 1.95 (Kowwin program)
Soil Koc : 8.18e+004 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00634 6.76 1000
Water 10.8 360 1000
Soil 65.9 720 1000
Sediment 23.3 3.24e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.35e-015 19.3 1.88 0.642 0.0627
Water 1.97e-017 616 320 20.5 10.7
Soil 7.65e-019 1.88e+003 0 62.7 0
Sediment 1.22e-017 148 13.8 4.93 0.461
Persistence Time: 989 hr
Reaction Time: 1.11e+003 hr
Advection Time: 8.83e+003 hr
Percent Reacted: 88.8
Percent Advected: 11.2
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 6.763
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.830 (weeks )
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
C12: Quaternary ammonium compounds, benzyl-C12-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCC)(C)(C)
MOL FOR: C21 H38 CL1 N1
Molecular Wt: 340
Henry's LC : 7.61e-012 atm-m3/mole (Henrywin program)
Vapor Press : 1.88e-011 mm Hg (Mpbpwin program)
Liquid VP : 2.01e-009 mm Hg (super-cooled)
Melting Pt : 230 deg C (Mpbpwin program)
Log Kow : 2.93 (Kowwin program)
Soil Koc : 2.72e+005 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0325 6.3 1000
Water 7.17 360 1000
Soil 51.9 720 1000
Sediment 40.9 3.24e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.85e-015 127 11.6 4.24 0.385
Water 2.03e-017 491 255 16.4 8.5
Soil 3.52e-019 1.77e+003 0 59.2 0
Sediment 1.25e-017 311 29.1 10.4 0.97
Persistence Time: 1.19e+003 hr
Reaction Time: 1.31e+003 hr
Advection Time: 1.2e+004 hr
Percent Reacted: 90.1
Percent Advected: 9.86
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 6.295
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.768 (weeks )
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
C14: Quaternary ammonium compounds, benzyl-C14-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCC)(C)(C)
MOL FOR: C23 H42 CL1 N1
Molecular Wt: 368.05
Henry's LC : 1.34e-011 atm-m3/mole (Henrywin program)
Vapor Press : 3.53e-012 mm Hg (Mpbpwin program)
Liquid VP : 4.83e-010 mm Hg (super-cooled)
Melting Pt : 241 deg C (Mpbpwin program)
Log Kow : 3.91 (Kowwin program)
Soil Koc : 9.03e+005 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0401 5.89 1000
Water 2.57 900 1000
Soil 38.6 1.8e+003 1000
Sediment 58.8 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.39e-015 461 39.1 15.4 1.3
Water 1.94e-017 193 251 6.44 8.36
Soil 3.52e-019 1.45e+003 0 48.3 0
Sediment 2.41e-017 491 115 16.4 3.83
Persistence Time: 3.26e+003 hr
Reaction Time: 3.76e+003 hr
Advection Time: 2.41e+004 hr
Percent Reacted: 86.5
Percent Advected: 13.5
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 5.887
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.706 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
C16: Quaternary ammonium compounds, benzyl-C16-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCCCC)(C)(C)
MOL FOR: C25 H46 CL1 N1
Molecular Wt: 396.11
Henry's LC : 2.36e-011 atm-m3/mole (Henrywin program)
Vapor Press : 9.28e-011 mm Hg (Mpbpwin program)
Liquid VP : 1.63e-008 mm Hg (super-cooled)
Melting Pt : 252 deg C (Mpbpwin program)
Log Kow : 4.89 (Kowwin program)
Soil Koc : 3e+006 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00422 5.53 1000
Water 1.78 900 1000
Soil 40.4 1.8e+003 1000
Sediment 57.8 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 5.47e-015 62.6 4.99 2.09 0.166
Water 1.14e-017 162 210 5.39 7
Soil 2.2e-019 1.84e+003 0 61.3 0
Sediment 1.42e-017 585 137 19.5 4.56
Persistence Time: 3.94e+003 hr
Reaction Time: 4.47e+003 hr
Advection Time: 3.36e+004 hr
Percent Reacted: 88.3
Percent Advected: 11.7
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 5.53
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.644 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
C18: Quaternary ammonium compounds, benzyl-C18-alkyldimethyl,chlorides
Level III Fugacity Model (Full-Output):
=======================================
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCCCCCC)(C)(C)
MOL FOR: C27 H50 CL1 N1
Molecular Wt: 424.16
Henry's LC : 4.16e-011 atm-m3/mole (Henrywin program)
Vapor Press : 1.19e-013 mm Hg (Mpbpwin program)
Liquid VP : 2.67e-011 mm Hg (super-cooled)
Melting Pt : 263 deg C (Mpbpwin program)
Log Kow : 5.87 (Kowwin program)
Soil Koc : 9.96e+006 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.058 5.21 1000
Water 1.81 900 1000
Soil 30.6 1.8e+003 1000
Sediment 67.5 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 9.78e-017 761 57.2 25.4 1.91
Water 5.49e-018 138 179 4.59 5.96
Soil 6.89e-020 1.16e+003 0 38.8 0
Sediment 6.83e-018 569 133 19 4.44
Persistence Time: 3.29e+003 hr
Reaction Time: 3.75e+003 hr
Advection Time: 2.67e+004 hr
Percent Reacted: 87.7
Percent Advected: 12.3
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 5.21
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.582 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
Applicant's summary and conclusion
- Conclusions:
- The estimated weighted average of percent distribution and half-life of C12-14 ADBAC in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.03, 6.03, 49.01 and 44.93% and 0.257, 21.43 , 42.87 and 192.91 days respectively.
- Executive summary:
Distribution data in air, water, soil and sediment was estimated using Mackay level III fugacity modelling (EPIWEB v 4.1). This model is a direct adaption of the methodology of Mackay’s EQC model, and is a well established and validated distribution model. The estimated weighted average of percent distribution and half-life of C12 -14 ADBAC in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.03, 6.03, 49.01 and 44.93% and 0.257, 21.43 , 42.87 and 192.91 days respectively.
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