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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)
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
Release year:
2 012
Media:
other: air-water-sediment-soil

Test material

Constituent 1
Reference substance name:
Amides, C16-18 (even numbered) and C18-unsatd., N,N-bis(hydroxyethyl)
IUPAC Name:
Amides, C16-18 (even numbered) and C18-unsatd., N,N-bis(hydroxyethyl)
Details on test material:
- Name of test material: Amides, C16-18 (even numbered) and C18-unsatd., N,N-bis(hydroxyethyl)
- Alkyl chain composition:
1. C14: < 0.1%
2. C16: 8 – 14%
3. C18: 2 - 6%
4. C18’: 17 – 30%
5. C18’’: 49 – 59%
6. C18’’’: 4 – 11%
7. C 20: < 1.2%

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 (%):
0.095
Water (%):
23.558
Soil (%):
75.272
Sediment (%):
1.065

Any other information on results incl. tables

Table 1: Calculation details of percentdistribution of the test substance in different environmental compartments

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

0.002

315.5

6.33914E-06

0.00231519

0.0383

8.86718E-05

4.92

0.011391

C16

0.11

343.55

0.000320186

0.11693884

0.189

0.022101441

4.67

0.546104

C18

0.04

371.61

0.00010764

0.039312318

0.306

0.012029569

4.44

0.174547

C18’

0.235

369.59

0.00063584

0.23222218

0.102

0.023686662

1.11

0.257767

C18”

0.54

367.58

0.001469068

0.536534847

0.0613

0.032889586

0.631

0.338553

C18’’’

0.070

365.56

0.000191487

0.069935135

0.044

0.003077146

0.444

0.031051

C20

0.003

399.66

7.50638E-06

0.00274149

0.312

0.000855345

4.24

0.011624

Σ = 1

0.002738066

Σ = 1

Σ = 0.094728421

 

Σ = 1.371037035

Percent distribution in water

Component

Mass

Molecular

mi/Mi

Mole fraction

xi = (mi/Mi)/ Σ(mi/Mi)

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)

C14

0.002

315.5

6.33914E-06

0.00231519

19.3

0.044683167

360

0.833468

C16

0.11

343.55

0.000320186

0.11693884

20.3

2.373858452

360

42.09798

C18

0.04

371.61

0.00010764

0.039312318

22.1

0.868802228

360

14.15243

C18’

0.235

369.59

0.00063584

0.23222218

23.8

5.526887884

360

83.59998

C18”

0.54

367.58

0.001469068

0.536534847

24.2

12.9841433

360

193.1525

C18’’’

0.070

365.56

0.000191487

0.069935135

24.3

1.699423781

360

25.17665

C20

0.003

399.66

7.50638E-06

0.00274149

22

0.06031278

360

0.986936

Σ = 1

0.002738066

Σ = 1

Σ =23.55811159

 

Σ = 360

Percent distribution in soil

Component

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction

xi = (mi/Mi)/ Σ(mi/Mi)

Estimated of percent distribution in air (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 x xi (in hrs)

C14

0.002

315.5

6.33914E-06

0.00231519

80.5

0.00231519

720

1.666937

C16

0.11

343.55

0.000320186

0.11693884

79.1

0.11693884

720

84.19596

C18

0.04

371.61

0.00010764

0.039312318

76.5

0.039312318

720

28.30487

C18’

0.235

369.59

0.00063584

0.23222218

74.9

0.23222218

720

167.2

C18”

0.54

367.58

0.001469068

0.536534847

74.6

0.536534847

720

386.3051

C18’’’

0.070

365.56

0.000191487

0.069935135

74.4

0.069935135

720

50.3533

C20

0.003

399.66

7.50638E-06

0.00274149

75.2

0.00274149

720

1.973873

Σ = 1

0.002738066

Σ = 1

Σ =75.27190233

 

Σ = 720

Percent distribution in sediment

Component

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction

xi = (mi/Mi)/ Σ(mi/Mi)

Estimated of percent distribution in air (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 x xi(in hrs)

C14

0.002

315.5

6.33914E-06

0.00231519

0.136

0.00231519

3.24e+003

7.50E+00

C16

0.11

343.55

0.000320186

0.11693884

0.356

0.11693884

3.24e+003

3.79E+02

C18

0.04

371.61

0.00010764

0.039312318

1.05

0.039312318

3.24e+003

1.27E+02

C18’

0.235

369.59

0.00063584

0.23222218

1.14

0.23222218

3.24e+003

7.52E+02

C18”

0.54

367.58

0.001469068

0.536534847

1.17

0.536534847

3.24e+003

1.74E+03

C18’’’

0.070

365.56

0.000191487

0.069935135

1.18

0.069935135

3.24e+003

2.27E+02

C20

0.003

399.66

7.50638E-06

0.00274149

2.47

0.00274149

3.24e+003

 

8.88E+00

Σ = 1

0.002738066

Σ = 1

Σ =

1.064997023

 

Σ =3.24E+03

 

RESULT DETAILS:

 

1. C14: N,N-bis(hydroxyethyl) tetradecanamide

 

SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C18 H37 N1 O3

MOL WT : 315.50

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0383         4.92        1000      

  Water    19.3           360         1000      

  Soil     80.5           720         1000      

  Sediment 0.136          3.24e+003   0         

    Persistence Time: 715 hr

 

2. C16: N,N-bis(hydroxyethyl) hexadecanamide

 

SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.189          4.67        1000      

  Water    20.3           360         1000      

  Soil     79.1           720         1000      

  Sediment 0.356          3.24e+003   0         

    Persistence Time: 604 hr

 

3. C18: N,N-bis(hydroxyethyl) octadecanamide

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.306          4.44        1000      

  Water    22.1           360         1000      

  Soil     76.5           720         1000      

  Sediment 1.05           3.24e+003   0         

    Persistence Time: 528 hr

 

4. C18’: N,N-bis(hydroxyethyl) 9-octadecenamide 

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.102          1.11        1000      

  Water    23.8           360         1000      

  Soil     74.9           720         1000      

  Sediment 1.14           3.24e+003   0         

    Persistence Time: 483 hr

 

5.C18’’: N,N-bis(hydroxyethyl) 9,12-octadecenamide

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.0613         0.631       1000      

  Water    24.2           360         1000      

  Soil     74.6           720         1000      

  Sediment 1.17           3.24e+003   0         

    Persistence Time: 475 hr

 

6. C18’’’: N,N-bis(hydroxyethyl) 3, 9,12-octadecenamide

 

SMILES : CCCCCC=CCC=CCCCCC=CCC(=O)N(CCO)CCO

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.044          0.444       1000      

  Water    24.3           360         1000      

  Soil     74.4           720         1000      

  Sediment 1.18           3.24e+003   0         

    Persistence Time: 471 hr

 

7. C20: N,N-bis(hydroxyethyl)Eicosanamide

SMILES : CCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

MOL FOR: C24 H49 N1 O3

MOL WT : 399.66

 

Level III Fugacity Model:

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.312          4.24        1000      

  Water    22             360         1000      

  Soil     75.2           720         1000      

  Sediment 2.47           3.24e+003   0         

    Persistence Time: 522 hr

Applicant's summary and conclusion

Conclusions:
The estimated percent distribution of amides, C16-18 (even-numbered) and C18-unsatd., N,N-bis(hydroxyethyl) in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was 0.095, 23.56, 75.27 and 1.06 respectively. The corresponding estimated half life was 0.057, 15, 30 and 135 d 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 values of the percent distribution in different environmental compartments for amides, C16-18 (even-numbered) and C18-unsatd., N,N-bis(hydroxyethyl) were finally calculated on a weighted-average basis using the mole fractions of the individual components.

  

The estimated percent distribution in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was 0.095, 23.56, 75.27 and 1.06 respectively. The corresponding estimated half life was 0.057, 15, 30 and 135 d respectively.

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