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Environmental fate & pathways

Distribution modelling

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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:
Oct. 23, 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method.

Data source

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.11
Media:
other: air-water-soil-sediment

Test material

Constituent 1
Chemical structure
Reference substance name:
Benzene, C15-16-alkyl derivs.
EC Number:
940-786-0
Molecular formula:
C21H36 and C22H38
IUPAC Name:
Benzene, C15-16-alkyl derivs.

Study design

Test substance input data:
Chem Name : BENZENE, C15-16-ALKYL DERIVS.
Molecular Wt: 288.52
Henry's LC : 74.5 atm-m3/mole (calc VP/Wsol)
Vapor Press : 0.0375 mm Hg (user-entered)
Log Kow : 9.34 (user-entered)
Soil Koc : 9.8e+005 (KOCWIN MCI method)

Results and discussion

Percent distribution in media

Air (%):
1.1
Water (%):
24.7
Soil (%):
67.8
Sediment (%):
6.4

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

=======================================

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 10.7 1000

Water 24.7 360 1000

Soil 67.8 720 1000

Sediment 6.4 3.24e+003 0

Fugacity Reaction Advection Reaction Advection

(atm) (kg/hr) (kg/hr) (percent) (percent)

Air 2.19e-011 1.68e+003 259 55.9 8.62

Water 3.84e-006 640 332 21.3 11.1

Soil 4.39e-008 71.1 0 2.37 0

Sediment 2.36e-006 18.4 1.72 0.614 0.0574

Persistence Time: 173 hr

Reaction Time: 215 hr

Advection Time: 874 hr

Percent Reacted: 80.2

Percent Advected: 19.8

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 10.68

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 2.807 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:
Distribution results are 1.1% to air, 24.7% to water, 67.8% to soil, and 6.4% to sediment.
Executive summary:

Fugacity modeling was done on Benzene, C15-16-alkly derivs., using a Level III Mackay model. Distribution results are 1.1% to air, 24.7% to water, 67.8% to soil, and 6.4% to sediment.