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 the test substance
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

Study design

Test substance input data:
Environmental parameters: All half-lives (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 (%):
0.08
Water (%):
5.18
Soil (%):
45.87
Sediment (%):
48.88

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)

C14

0.01

291.95

3.43E-05

1.19E-02

0.0296

3.52E-04

8.19

9.73E-02

C16

0.05

320.01

1.56E-04

5.42E-02

0.123

6.67E-03

7.51

4.07E-01

C18

0.90

348.06

2.59E-03

8.97E-01

0.0802

7.19E-02

6.94

6.23E+00

C20

0.04

376.12

1.06E-04

3.69E-02

0.0749

2.76E-03

6.45

2.38E-01

 

∑1.00

 

∑2.88E-03

∑1.00E+00

 

∑0.08

 

∑6.97

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)

C14

0.01

291.95

3.43E-05

1.19E-02

14.3

1.70E-01

360

4.28E+00

C16

0.05

320.01

1.56E-04

5.42E-02

12.1

6.56E-01

360

1.95E+01

C18

0.90

348.06

2.59E-03

8.97E-01

4.74

4.25E+00

900

8.07E+02

C20

0.04

376.12

1.06E-04

3.69E-02

2.85

1.05E-01

900

3.32E+01

 

∑1.00

 

∑2.88E-03

∑1.00E+00

 

∑5.18

 

∑864.31

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)

C14

0.01

291.95

3.43E-05

1.19E-02

76.6

9.10E-01

720

8.56E+00

C16

0.05

320.01

1.56E-04

5.42E-02

64.1

3.47E+00

720

3.90E+01

C18

0.90

348.06

2.59E-03

8.97E-01

44.8

4.02E+01

1.80E+03

1.61E+03

C20

0.04

376.12

1.06E-04

3.69E-02

35.2

1.30E+00

1.80E+03

6.64E+01

 

∑1.00

 

∑2.88E-03

∑1.00E+00

 

∑45.87

 

∑1728.63

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)

C14

0.01

291.95

3.43E-05

0.01188245

9.1

1.08E-01

3.24E+03

3.85E+01

C16

0.05

320.01

1.56E-04

0.054202699

23.7

1.28E+00

3.24E+03

1.76E+02

C18

0.90

348.06

2.59E-03

0.897021506

50.4

4.52E+01

8.10E+03

7.27E+03

C20

0.04

376.12

1.06E-04

0.036893344

61.8

2.28E+00

8.10E+03

2.99E+02

 

∑1.00

 

∑2.88E-03

∑1.00E+00

 

∑48.88

 

∑7778.83

Result Details:

1. C14: 1-Tetradecanaminium, N,N,N-trimethyl-, chloride

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)C

 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

2. C16: 1-Hexadecanaminium, N,N,N-trimethyl-, chloride

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)C

 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

3. C18: 1-Octadecanaminium, N,N,N-trimethyl-, chloride

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)C

 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

4. C20: 1-Eicosanaminium, N,N,N-trimethyl-, chloride

Level III Fugacity Model (Full-Output):

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

 SMILES : CCCCCCCCCCCCCCCCCCCCN(CL)(C)(C)C

 MOL FOR: C23 H50 CL1 N1

 Molecular Wt: 376.11

 Henry's LC : 9.09e-010 atm-m3/mole (Henrywin program)

 Vapor Press : 1.01e-011 mm Hg (Mpbpwin program)

 Liquid VP  : 1.18e-009 mm Hg (super-cooled)

 Melting Pt : 234 deg C (Mpbpwin program)

 Log Kow    : 5.15 (Kowwin program)

 Soil Koc   : 8.06e+005 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0749         6.45        1000      

  Water    2.85           900         1000      

  Soil     35.2           1.8e+003    1000      

  Sediment 61.8           8.1e+003    0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      5.66e-015   712        66.2       23.7       2.21     

  Water    1.37e-015   194        252        6.46       8.39     

  Soil     2.16e-017   1.2e+003   0          40         0        

  Sediment 1.71e-015   468        109        15.6       3.64     

 

  Persistence Time: 2.95e+003 hr

  Reaction Time:   3.44e+003 hr

  Advection Time:  2.07e+004 hr

  Percent Reacted: 85.8

  Percent Advected: 14.2

 

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

     Air:     6.446

     Water:   900

     Soil:    1800

     Sediment: 8100

       Biowin estimate: 2.666 (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 trimethyloctadecyl ammonium chloride in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.08, 5.18, 45.87 and 48.88% and 0.290, 36.01 , 72.02 and 324.11 days respectively.
Executive summary:

The distribution generated using fugacity level III model of EPIWEB 4.1 indicates that C18 TMAC is likely to partition mostly to the soil (45.87%) and sediment (48.88%) compartments and to a lesser extent to water (5.18) and air (0.08%) (U.S. EPA, 2012c). However, considering its ready biodegradability and low BCF value (i.e., 71 L/kg ww), it can be assumed that C18 TMAC will not be persistent or bioaccumulate in soil or other environmental compartments.