1,6-dibromohexane

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Estimated performed using software recommended by REACH Guidance

Data source

Reference

Reference Type:

other: Modelling - EpiSuite v4.1 - US EPA Tool

Title:

Unnamed

Report date:

2012

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

Level III Fugacity Mode, EpiSuite v4.1 - US EPA tool - The model in EPI Suite is a direct adaptation of the methodology and programming approach developed by Dr. Donald Mackay and co-workers (Mackay et al., 1996a, 1996b; Mackay 1991).
Mackay, D. et al.  1996a.  Assessing the fate of new and existing chemicals: a five-stage process.  Environ. Toxicol. Chem. 15:1618-1626.
Mackay,D. et al.  1996b.  Evaluating the environmental fate of a variety of types of chemicals using the EQC model.  Environ. Toxicol. Chem. 15:1627-1637.
Mackay, D.  1991.  Multimedia Environmental Models: The Fugacity Approach, pp 67-183. Lewis Publishers/CRC Press: Boca Raton, FL USA.

Media:

other: air, water, soil, sediment

Test material

Test material information

Constituent 1

Reference substance name:

1,6-dibromohexane

EC Number:

211-067-2

EC Name:

1,6-dibromohexane

Cas Number:

629-03-8

Molecular formula:

C6H12Br2

IUPAC Name:

1,6-dibromohexane

Details on test material:

Modeled on the Smile notation of 1,6-dibromohexane.

Study design

Test substance input data:

Smile notation: BrCCCCCCBr

Environmental properties:

Input parameters were all default value of EpiSuite - fugacity model (Level III) - Emission value mode: The default environmental emission rates are 1000 kg/hr to air, water and soil (sediment has a value of zero); these are the default parameters used in the EQC model and adapted in EPI Suite.

Results and discussion

Percent distribution in media

Other distribution results:

According to the following physchem value of 1,6-dibromohexane:
- Molecular weight: 243.97
- Henry's LC: 0.000614 atm.m3/mole (Henrywin program)- refer to section 5.4.2 for details
- Vapor pressure: 0.0555 mm Hg (Mpbpwin program) - refer to section 4.6 for details
- Log Kow: 3.97 (Kowwin program) - refer to section 4.7 for details
- Soil Koc: 437 (KOCWIN MCI method)- refer to section 5.4.1 for details

1) If 1000 kg/hr emission to water:
* Air: 7.21%
* Water: 90.4%
* Soil: 0.249%
* Sediment: 2.19%

2) If 1000 kg/hr emission to soil:
* Air: 1.09%
* Water: 0.686%
* Soil: 98.2%
* Sediment: 0.0166%

3) If 1000 kg/hr emission to air:
* Air: 92.9%
* Water: 3.75%
* Soil: 3.21%
* Sediment: 0.0908%

Applicant's summary and conclusion

Conclusions:

According to the Fugacity model Level III ran with EpiSuite V4.1, the percentage that partitions to the soil, water and sediment compartments are greatly influenced by the emission scenario chosen. In the case of the registered substance none of the compartment must be seen as the preferred one because the substance is registered as an intermediate and no release may occur accordingly.