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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
Study period:
Calculations were applied on October 2011 by using EPI Suite™
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB). Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals.

Data source

Reference
Reference Type:
publication
Title:
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10
Author:
US EPA
Year:
2011
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
Mackay Level III fugacity model in EPI Suite v.4.10 called LEV3EPI (LEVEL3NT.EXE). Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA)
Release year:
2 011
Media:
other: air-soil-sediment-water

Test material

Constituent 1
Chemical structure
Reference substance name:
N-(butan-2-yl)-4-({4-[(butan-2-yl)amino]cyclohexyl}methyl)cyclohexan-1-amine
EC Number:
679-514-8
Cas Number:
154279-60-4
Molecular formula:
C21H42N2
IUPAC Name:
N-(butan-2-yl)-4-({4-[(butan-2-yl)amino]cyclohexyl}methyl)cyclohexan-1-amine
Details on test material:
Smiles: CC(CC)NC1CCC(CC1)CC2CCC(NC(C)CC)CC2

Study design

Test substance input data:
- Molar mass: 322.58 g/mol
- Water solubility:131 mg/l at 23 deg. Celsius (user-entered)
- Vapour pressure: 8e-6 mmHg at 25 deg. Celsius (user-entered)
- log Pow: 1.31 at 23 deg. Celsius (user-entered)
- Melting point: Estimates of MPBPWIN™
- Adsorption coefficient to soils and sediments: 427 000 L/kg (user-entered)
-Data temperature: Default of the model. Not modified by user.
-Half-life values and advection values were set as defaults:
1) Half-life values: Defaults set by BIOWIN (ultimate), 37.5 days and default set by AOPwin estimates, 0.518 hours.
2) Advection values: Defaults for air 100 hours, water 1000 hours and sediments 50000 hours.
Environmental properties:
A Level III model assumes steady-state but not equilibrium conditions. The Level III model in EPI Suite predictions for partitioning between air, soil, sediment and water was made using default parameters estimated by other programs within EPI Suite. Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The main results are given for simultaneous releases to air, water and soil by using the default values of the model (1000 kg/h, 1000 kg/h, 1000 kg/h).

Results and discussion

Percent distribution in media

Air (%):
0.055
Water (%):
11.6
Soil (%):
60.4
Sediment (%):
27.9
Other distribution results:
Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The main results are given for simultaneous releases to air, water and soil by using the default values of the model (1000 kg/h, 1000 kg/h, 1000 kg/h). The full report is attached.

If substance is released to water the theoretical partitioning is as follows (emission value of 1000 kg/h to water, zero for other compartments):
Air 0.000006%
Water 29.3 %
Soil 0.0007 %
Sediment 70.7 %

If substance is released to soil the theoretical partitioning is as follows (emission value of 1000 kg/h to soil, zero for other compartments):
Air 0.0000002 %
Water 0.00338 %
Soil 100 %
Sediment 0.008 %

If substance is released to air the theoretical partitioning is as follows (emission value of 1000 kg/h to air, zero for other compartments):
Air 0.9 %
Water 2.17 %
Soil 92 %
Sediment 5.3 %

Applicant's summary and conclusion

Conclusions:
Mackay Level III fugacity model in EPI Suite v.4.10 called LEV3EPI.EXE was used for theoretical partitioning calculations US EPA 2011. Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The Level III model in EPI Suite predicts partitioning between air, soil, sediment and water using a combination of fixed parameters. Measured values of octanol-water partition coefficient, boiling point, vapour pressure and water solubility and soil adsorption coefficient of Clearlink 1000 were used as an user-defined inputs for modelling.

The results of the Mackay Level III fugacity model indicates that if released simultaneously to air, soil and water, the substance will be distributed mainly to soil (60 %) and sediment (28 %). If released to water, the substance will be distributed mainly to sediment (70%). If released to soil, the substance will adsorb into soil and evaporation to air or mobility to water is negligible.