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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The U.S. Environmental Protection Agency's Level III fugacity model is a direct adaptation of the peer-reviewed methodology and programming approach developed and reported by Mackay et al. (1996a,b).  See: Mackay, D., Di Guardo, A., Paterson, S., Kicsi, G., and Cowan, C.E. (1996a) Assessing the Fate of New and Existing Chemicals: A Five-Stage Process, Environmental Toxicology and Chemistry, Vol. 15, pp. 1618-1626. Mackay, D., Di Guardo, A., Paterson, S., and Cowan, C.E.(1996b) Evaluating the Environmental Fate of a Variety of Types of Chemicals using the EQC Model, Environmental Toxicology and Chemistry, Vol. 15, pp. 1627-1637.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Software
Title:
Level III Fugacity Model, Estimation Programs Interface Suite for Microsoft Windows XP
Author:
U.S. Environmental Protection Agency
Year:
2009
Bibliographic source:
U.S. Environmental Protection Agency, Washington, D.C., U.S.A.

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
Level III Fugacity Model, Estimation Programs Interface Suite version 4.00. Freely available at the following URL: http://www.epa.gov/oppt/exposure/pubs/episetup_v400.zip (Accessed May 1, 2009)
Release year:
2 009
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Percent distribution in media

Air (%):
0.1
Water (%):
17.5
Soil (%):
81.9
Sediment (%):
0.53
Other distribution results:
Level III Fugacity Model (Full-Output):
=======================================
Chem Name : Benzenediamine, ar,ar-diethyl-ar-methyl-
Molecular Wt: 178.28
Henry's LC : 2.62e-009 atm-m3/mole (Henrywin program)
Vapor Press : 6.94e-005 mm Hg (Mpbpwin program)
Liquid VP : 0.000426 mm Hg (super-cooled)
Melting Pt : 105 deg C (Mpbpwin program)
Log Kow : 1.16 (measured)
Soil Koc : 551 (KOCWIN MCI method)

Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0172 2.96 1000
Water 13.3 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.404 8.1e+003 0

Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.16e-012 199 8.49 6.62 0.283
Water 4.8e-014 503 653 16.8 21.8
Soil 2.56e-013 1.63e+003 0 54.5 0
Sediment 5.13e-014 1.7 0.398 0.0567 0.0133

Persistence Time: 1.64e+003 hr
Reaction Time: 2.1e+003 hr
Advection Time: 7.43e+003 hr
Percent Reacted: 77.9
Percent Advected: 22.1

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 2.962
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.311 (weeks-months)

Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004

Any other information on results incl. tables

The substance is predicted to partition predominantly in water (17.5%) and soil (81.9%). The estimated half-life in these media are weeks to months.

Applicant's summary and conclusion

Conclusions:
The substance is predicted to partition predominantly in water (13.3%) and soil (86.3%). The estimated half-life in these media are 37.5 days for water and 75 days for soil.