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EC number: 269-125-8 | CAS number: 68187-80-4
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The level III fugacity modelling of EPIWEB v 4.1 was used on the structural analogue amides, C18(unsatd.), N,N-bis(hydroxyethyl), 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 amides, C18(unsatd.), N,N-bis(hydroxyethyl) (C18-unsatd. DEA)
- 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:
- N,N-bis(2-hydroxyethyl)oleamide
- EC Number:
- 202-281-7
- EC Name:
- N,N-bis(2-hydroxyethyl)oleamide
- Cas Number:
- 93-83-4
- Molecular formula:
- C22H43NO3
- IUPAC Name:
- N,N-bis(2-hydroxyethyl)octadec-9-enamide
- Reference substance name:
- Amides, C18(unsatd.), N,N-bis(hydroxyethyl)
- IUPAC Name:
- Amides, C18(unsatd.), N,N-bis(hydroxyethyl)
- Details on test material:
- - Name of test material: Amides, C18(unsatd.), N,N-bis(hydroxyethyl) (CAS 93-83-4)
- Alkyl chain composition:
1)C16: <10%
2)C18: <5%
3)C18’:10-90%
4)C18’’:10-80%
5)C18’’’:< 20%
6)C20: <5%
7)C22:<5%
Constituent 1
Constituent 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 (%):
- 0.09
- Water (%):
- 23.78
- Soil (%):
- 74.95
- Sediment (%):
- 1.17
- Other distribution results:
- Please see below for details:
Any other information on results incl. tables
Table 1: 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) |
|
C16 |
0.04 |
343.55 |
1.16E-04 |
4.29E-02 |
0.189 |
8.12E-03 |
4.67 |
2.01E-01 |
|
C18 |
0.02 |
371.61 |
5.38E-05 |
1.98E-02 |
0.306 |
6.07E-03 |
4.44 |
8.81E-02 |
|
C18' |
0.40 |
369.59 |
1.08E-03 |
3.99E-01 |
0.102 |
4.07E-02 |
1.11 |
4.43E-01 |
|
C18’' |
0.38 |
367.58 |
1.03E-03 |
3.81E-01 |
0.0618 |
2.36E-02 |
0.636 |
2.42E-01 |
|
C18’’' |
0.12 |
365.56 |
3.28E-04 |
1.21E-01 |
0.0385 |
4.66E-03 |
0.387 |
4.69E-02 |
|
C20 |
0.02 |
399.66 |
5.00E-05 |
1.85E-02 |
0.312 |
5.76E-03 |
4.24 |
7.83E-02 |
|
C22 |
0.02 |
427.72 |
4.68E-05 |
1.72E-02 |
0.303 |
5.23E-03 |
4.05 |
6.98E-02 |
|
|
1 |
|
2.71E-03 |
1.00E+00 |
|
0.09 |
|
1.17 |
|
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) |
|||||||||
C16 |
0.04 |
343.55 |
1.16E-04 |
4.29E-02 |
20.3 |
8.72E-01 |
360 |
1.55E+01 |
|
C18 |
0.02 |
371.61 |
5.38E-05 |
1.98E-02 |
22.1 |
4.39E-01 |
360 |
7.15E+00 |
|
C18' |
0.40 |
369.59 |
1.08E-03 |
3.99E-01 |
23.8 |
9.50E+00 |
360 |
1.44E+02 |
|
C18’' |
0.38 |
367.58 |
1.03E-03 |
3.81E-01 |
24.2 |
9.23E+00 |
360 |
1.37E+02 |
|
C18’’' |
0.12 |
365.56 |
3.28E-04 |
1.21E-01 |
24.4 |
2.95E+00 |
360 |
4.36E+01 |
|
C20 |
0.02 |
399.66 |
5.00E-05 |
1.85E-02 |
22 |
4.06E-01 |
360 |
6.64E+00 |
|
C22 |
0.02 |
427.72 |
4.68E-05 |
1.72E-02 |
22.1 |
3.81E-01 |
360 |
6.21E+00 |
|
|
1 |
|
2.71E-03 |
1.00E+00 |
|
23.78 |
|
360.00 |
|
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) |
|||||||||
C16 |
0.04 |
343.55 |
1.16E-04 |
4.29E-02 |
79.1 |
3.40E+00 |
720 |
3.09E+01 |
|
C18 |
0.02 |
371.61 |
5.38E-05 |
1.98E-02 |
76.5 |
1.52E+00 |
720 |
1.43E+01 |
|
C18' |
0.40 |
369.59 |
1.08E-03 |
3.99E-01 |
74.9 |
2.99E+01 |
720 |
2.87E+02 |
|
C18’' |
0.38 |
367.58 |
1.03E-03 |
3.81E-01 |
74.6 |
2.84E+01 |
720 |
2.75E+02 |
|
C18’’' |
0.12 |
365.56 |
3.28E-04 |
1.21E-01 |
74.4 |
9.01E+00 |
720 |
8.72E+01 |
|
C20 |
0.02 |
399.66 |
5.00E-05 |
1.85E-02 |
75.2 |
1.39E+00 |
720 |
1.33E+01 |
|
C22 |
0.02 |
427.72 |
4.68E-05 |
1.72E-02 |
75.1 |
1.30E+00 |
720 |
1.24E+01 |
|
|
1 |
|
2.71E-03 |
1.00E+00 |
|
74.95 |
|
720.00 |
|
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) |
|||||||||
C16 |
0.04 |
343.55 |
1.16E-04 |
0.04294165 |
0.356 |
1.53E-02 |
3.24E+03 |
1.39E+02 |
|
C18 |
0.02 |
371.61 |
5.38E-05 |
0.019849579 |
1.05 |
2.08E-02 |
3.24E+03 |
6.43E+01 |
|
C18' |
0.40 |
369.59 |
1.08E-03 |
0.399161338 |
1.14 |
4.55E-01 |
3.24E+03 |
1.29E+03 |
|
C18’' |
0.38 |
367.58 |
1.03E-03 |
0.381276829 |
1.17 |
4.46E-01 |
3.24E+03 |
1.24E+03 |
|
C18’’' |
0.12 |
365.56 |
3.28E-04 |
0.121068529 |
1.18 |
1.43E-01 |
3.24E+03 |
3.92E+02 |
|
C20 |
0.02 |
399.66 |
5.00E-05 |
0.018456443 |
2.47 |
4.56E-02 |
3.24E+03 |
5.98E+01 |
|
C22 |
0.02 |
427.72 |
4.68E-05 |
0.017245633 |
2.53 |
4.36E-02 |
3.24E+03 |
5.59E+01 |
|
|
1 |
|
2.71E-03 |
1.00E+00 |
|
1.17 |
|
3240.00 |
|
RESULT DETAILS:
1. C16:N,N-bis(hydroxyethyl)hexadecanamide
SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC
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
2. C18:N,N-bis(hydroxyethyl)octadecanamide
SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCC
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
3. C18’:N,N-bis(hydroxyethyl) 9-octadecenamide
SMILES : O=C(N(CCO)CCO)CCCCCCCC=CCCCCCCCC
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
4.C18’’:N,N-bis(hydroxyethyl) 3,9-octadecenamide
SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CCCCCCCCC
MOL FOR: C22 H41 N1 O3
MOL WT : 367.58
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0618 0.636 1000
Water 24.2 360 1000
Soil 74.6 720 1000
Sediment 1.17 3.24e+003 0
Persistence Time: 475 hr
5. C18’’’:N,N-bis(hydroxyethyl) 3,9,11 -octadecenamide
SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CC=CCCCCCC
MOL FOR: C22 H39 N1 O3
MOL WT : 365.56
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0385 0.387 1000
Water 24.4 360 1000
Soil 74.4 720 1000
Sediment 1.18 3.24e+003 0
Persistence Time: 471 hr
6. C20:N,N-bis(hydroxyethyl)eicosanamide
SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCC
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
7. C22:N,N-bis(hydroxyethyl)docosanamide
SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCCCC
MOL FOR: C26 H53 N1 O3
MOL WT : 427.72
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.303 4.05 1000
Water 22.1 360 1000
Soil 75.1 720 1000
Sediment 2.53 3.24e+003 0
Persistence Time: 520 hr
Applicant's summary and conclusion
- Conclusions:
- The estimated percent distribution of amides, C18-unsatd., N,N-bis(hydroxyethyl) in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was 0.09, 23.78, 74.95 and 1.17 respectively. The estimated half life of the substance in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was 0.05, 15, 30 and 135 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 percent distribution of amides, C18 -unsatd., N,N-bis(hydroxyethyl) in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was 0.09, 23.78, 74.95 and 1.17 respectively. The corresponding half live's in air, water, soil and sediment were 0.05, 15, 30 and 135 days respectively.
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