Registration Dossier

Administrative data

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.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite
Release year:
2 011
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Representative structures were used for the determination

Study design

Test substance input data:
Comp 1:
MOL WT : 354.55

Comp 2:
MOL WT : 396.62

Comp 3
MOL WT : 558.86

Comp 4
MOL WT : 721.10

Comp 5
MOL WT : 721.10

Comp 6
MOL WT : 516.79
Environmental properties:
Comp 1
Molecular Wt: 354.55
Henry's LC : 2.24e-013 atm-m3/mole (Henrywin program)
Vapor Press : 1.37e-011 mm Hg (Mpbpwin program)
Liquid VP : 1.12e-009 mm Hg (super-cooled)
Melting Pt : 219 deg C (Mpbpwin program)
Log Kow : 5.66 (Kowwin program)
Soil Koc : 3e+005 (KOCWIN MCI method)

Comp 2
Molecular Wt: 396.62
Henry's LC : 1.25e-010 atm-m3/mole (Henrywin program)
Vapor Press : 1.85e-012 mm Hg (Mpbpwin program)
Liquid VP : 1.55e-010 mm Hg (super-cooled)
Melting Pt : 219 deg C (Mpbpwin program)
Log Kow : 10 (Kowwin program)
Soil Koc : 5.96e+007 (KOCWIN MCI method)

Comp 3
Molecular Wt: 558.86
Henry's LC : 3.41e-018 atm-m3/mole (Henrywin program)
Vapor Press : 6.9e-020 mm Hg (Mpbpwin program)
Liquid VP : 5.11e-017 mm Hg (super-cooled)
Melting Pt : 315 deg C (Mpbpwin program)
Log Kow : 10.8 (Kowwin program)
Soil Koc : 1.73e+009 (KOCWIN MCI method)

Comp 4
Molecular Wt: 721.1
Henry's LC : 8.26e-025 atm-m3/mole (Henrywin program)
Vapor Press : 2.42e-026 mm Hg (Mpbpwin program)
Liquid VP : 3.95e-023 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 11.4 (Kowwin program)
Soil Koc : 1e+010 (KOCWIN MCI method)

Comp 5
Molecular Wt: 721.1
Henry's LC : 6.13e-026 atm-m3/mole (Henrywin program)
Vapor Press : 5.04e-026 mm Hg (Mpbpwin program)
Liquid VP : 8.23e-023 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 11.2 (Kowwin program)
Soil Koc : 1e+010 (KOCWIN MCI method)

Comp 6
Molecular Wt: 516.79
Henry's LC : 1.48e-020 atm-m3/mole (Henrywin program)
Vapor Press : 7.4e-018 mm Hg (Mpbpwin program)
Liquid VP : 4.29e-015 mm Hg (super-cooled)
Melting Pt : 304 deg C (Mpbpwin program)
Log Kow : 6.32 (Kowwin program)
Soil Koc : 7.82e+006 (KOCWIN MCI method)

Results and discussion

Percent distribution in media

Air (%):
0.028
Water (%):
3.21
Soil (%):
35.6
Sediment (%):
61.2
Other distribution results:
Comp Air Water Soil Sediment
1 0.00075 3.73 50.8 45.4
2 0.128 12.9 51.4 35.6
3 0.0275 3.21 35.6 61.3
4 0.0184 1.91 39.4 58.6
5 0.0014 1.59 43.6 54.8
6 0.000014 1.6 40.2 58.2

Applicant's summary and conclusion

Conclusions:
The substance is predicted to partition mainly to soil (35.6 - 51.4%) and sediment (35.6 - 61.2%)
Executive summary:

The substance is predicted to partition mainly to soil (35.6 - 51.4%) and sediment (35.6 - 61.2%)