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EC number: 271-653-9 | CAS number: 68603-38-3 This substance is identified by SDA Substance Name: C16-C18 and C18 unsaturated alkyl carboxylic acid amide diethanol and SDA Reporting Number: 11-024-00.
Distribution modelling
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:
- 2 012
- 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
- 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%
Constituent 1
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 |
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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