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 quaternary ammonium compounds, C12-14(even-numbered)-alkylethyldimethyl, ethyl sulphates (i.e., C12-14 alkyl ethyl dimethyl ethyl sulphates 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

Model:
calculation according to Mackay, Level III
Media:
other: air-water-sediment-soil

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material: Quaternary ammonium compounds, C12-14(even-numbered)-alkylethyldimethyl, ethyl sulphates (i.e., C12-14 alkyl ethyl dimethyl ethyl sulphates QAS)
-Alkyl chain composition:
C8: ≤2%
C10: ≤2%
C12: 62 to 75%
C14: 21 to 30%
C16: <10%
C18: <10%

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, vapour 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 (%):
0.004
Water (%):
8.72
Soil (%):
75.01
Sediment (%):
16.22

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

0.01

311.48

3.21E-05

1.22E-02

2.75E-05

3.34E-07

8.21

9.98E-02

C10

0.01

339.54

2.95E-05

1.12E-02

8.29E-05

9.25E-07

7.53

8.40E-02

C12

0.65

367.59

1.77E-03

6.70E-01

0.000572

3.83E-04

6.95

4.66E+00

C14

0.23

395.65

5.81E-04

2.20E-01

0.00358

7.88E-04

6.46

1.42E+00

C16

0.05

423.7

1.18E-04

4.47E-02

0.0185

8.27E-04

6.03

2.70E-01

C18

0.05

451.75

1.11E-04

4.19E-02

0.0562

2.36E-03

5.65

2.37E-01

 

∑1.00

 

∑2.64E-03

∑1.00E+00

 

∑0.0044

 

∑6.77

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

0.01

311.48

3.21E-05

1.22E-02

16

1.95E-01

360

4.38E+00

C10

0.01

339.54

2.95E-05

1.12E-02

10.7

1.19E-01

900

1.00E+01

C12

0.65

367.59

1.77E-03

6.70E-01

9.54

6.39E+00

900

6.03E+02

C14

0.23

395.65

5.81E-04

2.20E-01

7.27

1.60E+00

900

1.98E+02

C16

0.05

423.7

1.18E-04

4.47E-02

4.93

2.20E-01

900

4.02E+01

C18

0.05

451.75

1.11E-04

4.19E-02

4.55

1.91E-01

900

3.77E+01

 

∑1.00

 

∑2.64E-03

∑1.00E+00

 

∑8.72

 

∑893.43

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

0.01

311.48

3.21E-05

1.22E-02

83.1

1.01E+00

720

8.76E+00

C10

0.01

339.54

2.95E-05

1.12E-02

85.7

9.56E-01

1.80E+03

2.01E+01

C12

0.65

367.59

1.77E-03

6.70E-01

80.1

5.37E+01

1.80E+03

1.21E+03

C14

0.23

395.65

5.81E-04

2.20E-01

68.4

1.51E+01

1.80E+03

3.96E+02

C16

0.05

423.7

1.18E-04

4.47E-02

54.1

2.42E+00

1.80E+03

8.05E+01

C18

0.05

451.75

1.11E-04

4.19E-02

45.6

1.91E+00

1.80E+03

7.55E+01

 

∑1.00

 

∑2.64E-03

∑1.00E+00

 

∑75.01

 

∑1786.87

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

0.01

311.48

3.21E-05

0.012161636

0.909

1.11E-02

3.24E+03

3.94E+01

C10

0.01

339.54

2.95E-05

0.011156583

3.52

3.93E-02

8.10E+03

9.04E+01

C12

0.65

367.59

1.77E-03

0.669841158

10.3

6.90E+00

8.10E+03

5.43E+03

C14

0.23

395.65

5.81E-04

0.220210907

24.3

5.35E+00

8.10E+03

1.78E+03

C16

0.05

423.7

1.18E-04

0.044702694

40.9

1.83E+00

8.10E+03

3.62E+02

C18

0.05

451.75

1.11E-04

0.041927021

49.8

2.09E+00

8.10E+03

3.40E+02

 

∑1.00

 

∑2.64E-03

∑1.00E+00

 

∑16.22

 

∑8040.89

Result Details:

1. C8: Quaternary ammonium compound, C8-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

SMILES : CCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

MOL FOR: C14 H33 N1 O4 S1

 Molecular Wt: 311.48

 Henry's LC : 5.39e-015 atm-m3/mole (Henrywin program)

 Vapor Press : 3.08e-011 mm Hg (Mpbpwin program)

 Liquid VP  : 3.06e-009 mm Hg (super-cooled)

 Melting Pt : 227 deg C (Mpbpwin program)

 Log Kow    : 2.63 (Kowwin program)

 Soil Koc   : 1.71e+003 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      2.75e-005      8.21        1000      

  Water    16             360         1000      

  Soil     83.1           720         1000      

  Sediment 0.909          3.24e+003   0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      1.73e-018   0.0549     0.0065     0.00183    0.000217 

  Water    3.27e-020   729        378        24.3       12.6     

  Soil     4.57e-020   1.89e+003  0          62.9       0        

  Sediment 2.21e-020   4.59       0.429      0.153      0.0143   

 

  Persistence Time: 787 hr

  Reaction Time:   901 hr

  Advection Time:  6.23e+003 hr

  Percent Reacted: 87.4

  Percent Advected: 12.6

 

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

     Air:     8.21

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.809 (weeks      )

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

2. C10: Quaternary ammonium compound, C10-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

 MOL FOR: C16 H37 N1 O4 S1

 Molecular Wt: 339.54

 Henry's LC : 9.5e-015 atm-m3/mole (Henrywin program)

 Vapor Press : 5.79e-012 mm Hg (Mpbpwin program)

 Liquid VP  : 7.37e-010 mm Hg (super-cooled)

 Melting Pt : 238 deg C (Mpbpwin program)

 Log Kow    : 3.61 (Kowwin program)

 Soil Koc   : 5.67e+003 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      8.29e-005      7.53        1000      

  Water    10.7           900         1000      

  Soil     85.7           1.8e+003    1000      

  Sediment 3.52           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      2.8e-018    0.437      0.0475     0.0146     0.00158  

  Water    8.53e-020   473        615        15.8       20.5     

  Soil     5.6e-020    1.89e+003  0          63         0        

  Sediment 1.03e-019   17.2       4.03       0.575      0.134    

 

  Persistence Time: 1.91e+003 hr

  Reaction Time:   2.4e+003 hr

  Advection Time:  9.25e+003 hr

  Percent Reacted: 79.4

  Percent Advected: 20.6

 

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

     Air:     7.529

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.747 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

3. C12: Quaternary ammonium compound, C12-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

 MOL FOR: C18 H41 N1 O4 S1

 Molecular Wt: 367.59

 Henry's LC : 1.67e-014 atm-m3/mole (Henrywin program)

 Vapor Press : 1.07e-012 mm Hg (Mpbpwin program)

 Liquid VP  : 1.74e-010 mm Hg (super-cooled)

 Melting Pt : 249 deg C (Mpbpwin program)

 Log Kow    : 4.59 (Kowwin program)

 Soil Koc   : 1.88e+004 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.000572       6.95        1000      

  Water    9.54           900         1000      

  Soil     80.1           1.8e+003    1000      

  Sediment 10.3           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      4.52e-018   3.5        0.351      0.117      0.0117   

  Water    1.29e-019   451        585        15         19.5     

  Soil     2.75e-020   1.89e+003  0          63.1       0        

  Sediment 1.59e-019   54.2       12.7       1.81       0.422    

 

  Persistence Time: 2.05e+003 hr

  Reaction Time:   2.56e+003 hr

  Advection Time:  1.03e+004 hr

  Percent Reacted: 80.1

  Percent Advected: 19.9

 

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

     Air:     6.953

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.685 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

4. C14: Quaternary ammonium compound, C14-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

 MOL FOR: C20 H45 N1 O4 S1

 Molecular Wt: 395.65

 Henry's LC : 2.95e-014 atm-m3/mole (Henrywin program)

 Vapor Press : 1.97e-013 mm Hg (Mpbpwin program)

 Liquid VP  : 4.11e-011 mm Hg (super-cooled)

 Melting Pt : 260 deg C (Mpbpwin program)

 Log Kow    : 5.58 (Kowwin program)

 Soil Koc   : 6.25e+004 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.00358        6.46        1000      

  Water    7.27           900         1000      

  Soil     68.4           1.8e+003    1000      

  Sediment 24.3           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      7.18e-018   27.3       2.55       0.911      0.0849   

  Water    1.73e-019   398        517        13.3       17.2     

  Soil     1.34e-020   1.87e+003  0          62.4       0        

  Sediment 2.15e-019   148        34.6       4.94       1.15     

 

  Persistence Time: 2.37e+003 hr

  Reaction Time:   2.91e+003 hr

  Advection Time:  1.28e+004 hr

  Percent Reacted: 81.5

  Percent Advected: 18.5

 

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

     Air:     6.458

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.623 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

5. C16: Quaternary ammonium compound, C16-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

 MOL FOR: C22 H49 N1 O4 S1

 Molecular Wt: 423.7

 Henry's LC : 5.2e-014 atm-m3/mole (Henrywin program)

 Vapor Press : 3.56e-014 mm Hg (Mpbpwin program)

 Liquid VP  : 9.5e-012 mm Hg (super-cooled)

 Melting Pt : 270 deg C (Mpbpwin program)

 Log Kow    : 6.56 (Kowwin program)

 Soil Koc   : 2.08e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0185         6.03        1000      

  Water    4.93           900         1000      

  Soil     54.1           1.8e+003    1000      

  Sediment 40.9           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      9.35e-018   177        15.4       5.89       0.512    

  Water    1.68e-019   315        409        10.5       13.6     

  Soil     6.14e-021   1.73e+003  0          57.6       0        

  Sediment 2.09e-019   290        67.8       9.67       2.26     

 

  Persistence Time: 2.76e+003 hr

  Reaction Time:   3.3e+003 hr

  Advection Time:  1.68e+004 hr

  Percent Reacted: 83.6

  Percent Advected: 16.4

 

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

     Air:     6.029

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.561 (weeks-months)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

6. C18: Quaternary ammonium compound, C18-alkylethyldimethyl, ethyl sulphate

Level III Fugacity Model (Full-Output):

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

  SMILES : CCCCCCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

 MOL FOR: C24 H53 N1 O4 S1

 Molecular Wt: 451.75

 Henry's LC : 9.16e-014 atm-m3/mole (Henrywin program)

 Vapor Press : 6.39e-015 mm Hg (Mpbpwin program)

 Liquid VP  : 2.18e-012 mm Hg (super-cooled)

 Melting Pt : 281 deg C (Mpbpwin program)

 Log Kow    : 7.54 (Kowwin program)

 Soil Koc   : 6.89e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0562         5.65        1000      

  Water    4.55           900         1000      

  Soil     45.6           1.8e+003    1000      

  Sediment 49.8           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      5.77e-018   539        44         18         1.47     

  Water    9.59e-020   274        356        9.15       11.9     

  Soil     2.43e-021   1.37e+003  0          45.8       0        

  Sediment 1.19e-019   333        77.9       11.1       2.6      

 

  Persistence Time: 2.61e+003 hr

  Reaction Time:   3.1e+003 hr

  Advection Time:  1.64e+004 hr

  Percent Reacted: 84.1

  Percent Advected: 15.9

 

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

     Air:     5.654

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.499 (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 the substance in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.0044, 8.72, 75.01 and 16.22% and 0.282, 37.22 , 74.45 and 335.03 days respectively.
Executive summary:

The distribution generated using fugacity level III model of EPIWEB 4.1 indicates that

C12 -14 ADMAES

is likely to partition mostly to the soil (75.01%) and sediment (16.22%) compartments and to a lesser extent to water (8.72%) and air (0.0044%) (U.S. EPA, 2012c). However, considering its ready biodegradability and low BCF value (i.e., 69.22 L/kg ww), it can be assumed that

the substance

will not be persistent or bioaccumulate in soil or other environmental compartments.