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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Constituent 1
Chemical structure
Reference substance name:
Reaction product of 1,3,4-thiadiazolidine-2,5-dithione, formaldehyde and phenol, heptyl derivs.
EC Number:
939-460-0
Cas Number:
1471311-26-8
Molecular formula:
Too complex
IUPAC Name:
Reaction product of 1,3,4-thiadiazolidine-2,5-dithione, formaldehyde and phenol, heptyl derivs.
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%)