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, benzyl-C12-14 (even-numbered)-alkyldimethyl, chlorides
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

Constituent 1
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
Constituent 2
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%

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.