Registration Dossier

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 Coco alkyl trimethyl ammonium chloride (i.e., C12-18 trimethyl QAS)
Author:
U.S. Environmental Protection Agency
Year:
2012
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

Media:
other: air-water-sediment-soil

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
- Name of test material: Coco alkyl trimethyl ammonium chloride (i.e., C12-18 trimethyl QAS)
-Alkyl chain composition:
C8: <10%
C10: <10%
C12: 45 to 75%
C14: 10 to 40%
C16: 5 to 15%
C18: ≤10%
C18’: ≤10%
C18”:<5%

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 (%):
0.02
Water (%):
13.7
Soil (%):
74.49
Sediment (%):
11.8

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

0.05

207.79

2.41E-04

6.69E-02

0.000624

4.17E-05

11.2

7.49E-01

C10

0.05

235.84

2.12E-04

5.89E-02

0.00155

9.14E-05

9.99

5.89E-01

C12

0.48

263.9

1.82E-03

5.06E-01

0.00585

2.96E-03

9

4.55E+00

C14

0.18

291.95

6.17E-04

1.71E-01

0.0296

5.07E-03

8.19

1.40E+00

C16

0.07

320.01

2.19E-04

6.08E-02

0.123

7.48E-03

7.51

4.57E-01

C18

0.08

348.06

2.30E-04

6.39E-02

0.0802

5.12E-03

6.94

4.43E-01

C18'

0.07

346.04

2.02E-04

5.62E-02

0.023

1.29E-03

1.21

6.80E-02

C18"

0.02

344.03

5.81E-05

1.62E-02

0.0134

2.17E-04

0.665

1.07E-02

 

∑1.00

 

∑3.60E-03

∑1.00E+00

 

∑0.02

 

∑8.27

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

0.05

207.79

2.41E-04

6.69E-02

16.6

1.11E+00

360

2.41E+01

C10

0.05

235.84

2.12E-04

5.89E-02

16

9.43E-01

360

2.12E+01

C12

0.48

263.9

1.82E-03

5.06E-01

15.4

7.79E+00

360

1.82E+02

C14

0.18

291.95

6.17E-04

1.71E-01

14.3

2.45E+00

360

6.17E+01

C16

0.07

320.01

2.19E-04

6.08E-02

12.1

7.36E-01

360

2.19E+01

C18

0.08

348.06

2.30E-04

6.39E-02

4.74

3.03E-01

900

5.75E+01

C18'

0.07

346.04

2.02E-04

5.62E-02

5.09

2.86E-01

900

5.06E+01

C18"

0.02

344.03

5.81E-05

1.62E-02

5.15

8.32E-02

900

1.45E+01

 

∑1.00

 

∑3.60E-03

∑1.00E+00

 

∑13.70

 

∑433.60

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

0.05

207.79

2.41E-04

6.69E-02

83.1

5.56E+00

720

4.82E+01

C10

0.05

235.84

2.12E-04

5.89E-02

83

4.89E+00

720

4.24E+01

C12

0.48

263.9

1.82E-03

5.06E-01

81.5

4.12E+01

720

3.64E+02

C14

0.18

291.95

6.17E-04

1.71E-01

76.6

1.31E+01

720

1.23E+02

C16

0.07

320.01

2.19E-04

6.08E-02

64.1

3.90E+00

720

4.38E+01

C18

0.08

348.06

2.30E-04

6.39E-02

44.8

2.86E+00

1.80E+03

1.15E+02

C18'

0.07

346.04

2.02E-04

5.62E-02

40.8

2.29E+00

1.80E+03

1.01E+02

C18"

0.02

344.03

5.81E-05

1.62E-02

40.1

6.48E-01

1.80E+03

2.91E+01

 

∑1.00

 

∑3.60E-03

∑1.00E+00

 

∑74.49

 

∑867.20

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

0.05

207.79

2.41E-04

0.066895578

0.379

2.54E-02

3.24E+03

2.17E+02

C10

0.05

235.84

2.12E-04

0.058939248

1.04

6.13E-02

3.24E+03

1.91E+02

C12

0.48

263.9

1.82E-03

0.505654524

3.1

1.57E+00

3.24E+03

1.64E+03

C14

0.18

291.95

6.17E-04

0.171402075

9.1

1.56E+00

3.24E+03

5.55E+02

C16

0.07

320.01

2.19E-04

0.060811615

23.7

1.44E+00

3.24E+03

1.97E+02

C18

0.08

348.06

2.30E-04

0.063898096

50.4

3.22E+00

8.10E+03

5.18E+02

C18'

0.07

346.04

2.02E-04

0.056237213

54.1

3.04E+00

8.10E+03

4.56E+02

C18"

0.02

344.03

5.81E-05

0.016161651

54.7

8.84E-01

8.10E+03

1.31E+02

 

∑1.00

 

∑3.60E-03

∑1.00E+00

 

∑11.80

 

∑3902.40

Result Details:

1. C8: Quaternary ammonium compound, C8-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCCCCCC

 MOL FOR: C11 H26 CL1 N1

 Molecular Wt: 207.79

 Henry's LC : 3.03e-011 atm-m3/mole (Henrywin program)

 Vapor Press : 2.88e-007 mm Hg (Mpbpwin program)

 Liquid VP  : 5.13e-006 mm Hg (super-cooled)

 Melting Pt : 151 deg C (Mpbpwin program)

 Log Kow    : -0.74 (Kowwin program)

 Soil Koc   : 601 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.000624       11.2        1000      

  Water    16.6           360         1000      

  Soil     83.1           720         1000      

  Sediment 0.379          3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      1.46e-014   0.898      0.146      0.0299     0.00485  

  Water    2.82e-016   744        387        24.8       12.9     

  Soil     1.07e-015   1.87e+003  0          62.2       0        

  Sediment 2.09e-016   1.89       0.177      0.0631     0.0059   

 

  Persistence Time: 778 hr

  Reaction Time:   893 hr

  Advection Time:  6.03e+003 hr

  Percent Reacted: 87.1

  Percent Advected: 12.9

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     11.23

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 3.038 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

2. C10: Quaternary ammonium compound, C10-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

SMILES : CN(CL)(C)(C)CCCCCCCCCC

MOL FOR: C13 H30 CL1 N1

Molecular Wt: 235.84

 Henry's LC : 5.35e-011 atm-m3/mole (Henrywin program)

 Vapor Press : 5.22e-008 mm Hg (Mpbpwin program)

 Liquid VP  : 1.32e-006 mm Hg (super-cooled)

 Melting Pt : 167 deg C (Mpbpwin program)

 Log Kow    : 0.24 (Kowwin program)

 Soil Koc   : 2e+003 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.00155        9.99        1000      

  Water    16             360         1000      

  Soil     83             720         1000      

  Sediment 1.04           3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      2.26e-014   2.55       0.367      0.0848     0.0122   

  Water    4.27e-016   727        378        24.2       12.6     

  Soil     5.13e-016   1.89e+003  0          62.9       0        

  Sediment 2.86e-016   5.28       0.494      0.176      0.0165   

 

  Persistence Time: 788 hr

  Reaction Time:   901 hr

  Advection Time:  6.24e+003 hr

  Percent Reacted: 87.4

  Percent Advected: 12.6

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     9.994

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.976 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

3. C12: Quaternary ammonium compound, C12-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCCCCCCCCCC

 MOL FOR: C15 H34 CL1 N1

 Molecular Wt: 263.9

 Henry's LC : 9.42e-011 atm-m3/mole (Henrywin program)

 Vapor Press : 9.27e-009 mm Hg (Mpbpwin program)

 Liquid VP  : 3.32e-007 mm Hg (super-cooled)

 Melting Pt : 182 deg C (Mpbpwin program)

 Log Kow    : 1.22 (Kowwin program)

 Soil Koc   : 6.63e+003 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.00585        9           1000      

  Water    15.4           360         1000      

  Soil     81.5           720         1000      

  Sediment 3.1            3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      3.51e-014   10.8       1.41       0.361      0.0469   

  Water    6.55e-016   714        371        23.8       12.4     

  Soil     2.44e-016   1.89e+003  0          62.9       0        

  Sediment 4.16e-016   15.9       1.49       0.532      0.0497   

 

  Persistence Time: 802 hr

  Reaction Time:   916 hr

  Advection Time:  6.43e+003 hr

  Percent Reacted: 87.5

  Percent Advected: 12.5

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     9.002

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.914 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

4. C14: Quaternary ammonium compound, C14-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCCCCCCCCCCCC

 MOL FOR: C17 H38 CL1 N1

 Molecular Wt: 291.95

 Henry's LC : 1.66e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 1.62e-009 mm Hg (Mpbpwin program)

 Liquid VP  : 8.24e-008 mm Hg (super-cooled)

 Melting Pt : 198 deg C (Mpbpwin program)

 Log Kow    : 2.2 (Kowwin program)

 Soil Koc   : 2.2e+004 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0296         8.19        1000      

  Water    14.3           360         1000      

  Soil     76.6           720         1000      

  Sediment 9.1            3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      5.17e-014   62.3       7.37       2.08       0.246    

  Water    9.8e-016    685        356        22.8       11.9     

  Soil     1.14e-016   1.84e+003  0          61.2       0        

  Sediment 6.09e-016   48.5       4.53       1.62       0.151    

 

  Persistence Time: 830 hr

  Reaction Time:   946 hr

  Advection Time:  6.77e+003 hr

  Percent Reacted: 87.7

  Percent Advected: 12.3

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     8.191

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.852 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

5. C16: Quaternary ammonium compound, C16-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCCCCCCCCCCCCCC

 MOL FOR: C19 H42 CL1 N1

 Molecular Wt: 320.01

 Henry's LC : 2.93e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 2.8e-010 mm Hg (Mpbpwin program)

 Liquid VP  : 2e-008 mm Hg (super-cooled)

 Melting Pt : 213 deg C (Mpbpwin program)

 Log Kow    : 3.23 (Kowwin program)

 Soil Koc   : 7.31e+004 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.123          7.51        1000      

  Water    12.1           360         1000      

  Soil     64.1           720         1000      

  Sediment 23.7           3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      5.31e-014   294        31.9       9.81       1.06     

  Water    1.3e-015    608        316        20.3       10.5     

  Soil     4.84e-017   1.61e+003  0          53.5       0        

  Sediment 8.04e-016   132        12.3       4.4        0.411    

 

  Persistence Time: 868 hr

  Reaction Time:   986 hr

  Advection Time:  7.23e+003 hr

  Percent Reacted: 88

  Percent Advected: 12

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     7.514

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.790 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

6. C18: Quaternary ammonium compound, C18-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

SMILES : CN(CL)(C)(C)CCCCCCCCCCCCCCCCCC

MOL FOR: C21 H46 CL1 N1

 Molecular Wt: 348.06

 Henry's LC : 5.16e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 5.35e-011 mm Hg (Mpbpwin program)

 Liquid VP  : 4.9e-009 mm Hg (super-cooled)

 Melting Pt : 223 deg C (Mpbpwin program)

 Log Kow    : 4.17 (Kowwin program)

 Soil Koc   : 2.43e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0802         6.94        1000      

  Water    4.74           900         1000      

  Soil     44.8           1.8e+003    1000      

  Sediment 50.4           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      2.3e-014    604        60.5       20.1       2.02     

  Water    1.94e-015   275        358        9.18       11.9     

  Soil     4.78e-017   1.3e+003   0          43.4       0        

  Sediment 2.42e-015   325        76         10.8       2.53     

 

  Persistence Time: 2.51e+003 hr

  Reaction Time:   3.01e+003 hr

  Advection Time:  1.53e+004 hr

  Percent Reacted: 83.5

  Percent Advected: 16.5

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     6.941

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.728 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

7. C18’: Quaternary ammonium compound, C18’-alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCCCCCCC=CCCCCCCCC

 MOL FOR: C21 H44 CL1 N1

 Molecular Wt: 346.04

 Henry's LC : 4.54e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 4.14e-011 mm Hg (Mpbpwin program)

 Liquid VP  : 3.94e-009 mm Hg (super-cooled)

 Melting Pt : 225 deg C (Mpbpwin program)

 Log Kow    : 3.95 (Kowwin program)

 Soil Koc   : 2.43e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.023          1.21        1000      

  Water    5.09           900         1000      

  Soil     40.8           1.8e+003    1000      

  Sediment 54.1           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      4.86e-015   900        15.8       30         0.526    

  Water    1.68e-015   269        349        8.96       11.6     

  Soil     3.49e-017   1.08e+003  0          35.8       0        

  Sediment 2.09e-015   317        74.1       10.6       2.47     

 

  Persistence Time: 2.28e+003 hr

  Reaction Time:   2.67e+003 hr

  Advection Time:  1.56e+004 hr

  Percent Reacted: 85.4

  Percent Advected: 14.6

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     1.214

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.733 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

8. C18”: Quaternary ammonium compound, C18”- alkyltrimethyl,chloride

Level III Fugacity Model (Full-Output):

=======================================

 SMILES : CN(CL)(C)(C)CCCC=CCCCC=CCCCCCCCC

 MOL FOR: C21 H42 CL1 N1

 Molecular Wt: 344.03

 Henry's LC : 3.99e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 3.2e-011 mm Hg (Mpbpwin program)

 Liquid VP  : 3.16e-009 mm Hg (super-cooled)

 Melting Pt : 227 deg C (Mpbpwin program)

 Log Kow    : 3.74 (Kowwin program)

 Soil Koc   : 2.43e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0134         0.665       1000      

  Water    5.15           900         1000      

  Soil     40.1           1.8e+003    1000      

  Sediment 54.7           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      2.26e-015   944        9.07       31.5       0.302    

  Water    1.48e-015   268        348        8.92       11.6     

  Soil     2.99e-017   1.04e+003  0          34.7       0        

  Sediment 1.84e-015   316        73.9       10.5       2.46     

 

  Persistence Time: 2.25e+003 hr

  Reaction Time:   2.63e+003 hr

  Advection Time:  1.57e+004 hr

  Percent Reacted: 85.6

  Percent Advected: 14.4

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     0.6655

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.737 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

 

Applicant's summary and conclusion

Conclusions:
The weighted average estimated percent distribution and half-life of C12-C18 TMAC in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.02, 13.70, 74.49 and 11.80% and 0.344, 18.06 , 36.13 and 162.6 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 weighted average estimated percent distribution and half-life of C12 -C18 TMAC in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.02, 13.70, 74.49 and 11.80% and 0.344, 18.06 , 36.13 and 162.6 days respectively.