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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of 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: analogue substance
Justification for type of information:
Distribution modelling is not required because available data indicate that structural variation does not influence test results or adverse effect profile (see read-across and category justifications attached in Section 13).
Cross-reference
Reason / purpose:
read-across source
Reference
Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated model.
Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite
Release year:
2 011
Media:
air - biota - sediment(s) - soil - water
Test substance input data:
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1 -oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86

Environmental properties:
Henry's LC : 4.45e-007 atm-m3/mole (Henrywin program)
Vapor Press : 3.86e-009 mm Hg (Mpbpwin program)
Liquid VP : 8.03e-008 mm Hg (super-cooled)
Melting Pt : 158 deg C (Mpbpwin program)
Log Kow : 11.6 (Kowwin program)
Soil Koc : 1.42e+007 (KOCWIN MCI method)

Air (%):
0.06
Water (%):
5.34
Soil (%):
94.1
Sediment (%):
0.54
Other distribution results:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0603 11.2 1000
Water 5.34 4.32e+003 1000
Soil 94.1 8.64e+003 1000
Sediment 0.54 3.89e+004 0

Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 3.61e-013 619 100 20.6 3.33
Water 1.95e-016 142 885 4.73 29.5
Soil 2.04e-015 1.25e+003 0 41.7 0
Sediment 5.27e-016 1.6 1.79 0.0532 0.0597

Persistence Time: 5.53e+003 hr
Reaction Time: 8.23e+003 hr
Advection Time: 1.68e+004 hr
Percent Reacted: 67.1
Percent Advected: 32.9

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 11.18
Water: 4320
Soil: 8640
Sediment: 3.888e+004
Biowin estimate: 1.545 (recalcitrant)

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

Conclusions:
The substance is predicted to partition mainly to soil (94.1%)
Executive summary:

The substance is predicted to partition mainly to soil (94.1%)

Data source

Materials and methods

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Percent distribution in media

Air (%):
0.06
Water (%):
5.34
Soil (%):
94.1
Sediment (%):
0.54

Applicant's summary and conclusion