Registration Dossier

Environmental fate & pathways

Distribution modelling

Currently viewing:

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
2008
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Derived using calculation method software. Current versions of EPIWIN, (Estimations Programs Interface for Windows) developed jointly by the Syracuse Research Corporation and the US Environmental Protection Agency, have not been validated for salts or chemicals that are of variable composition. This substance is a complex mixture comprising a number of molecules of varying structure with a distribution of carbon chain lengths with varying numbers of alkyl-phenol rings and sulfur bridging between those alkyl-phenol rings. As such the calculated value presented is based upon a theoretical structure and results are not considered to be representative of the values that would be predicted for the substance as a whole. As such the estimated values derived from the EPIWIN models have been disregarded for this submission as they are not considered to add any meaningful information to the data presented.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: estimation model
Title:
Unnamed
Year:
2008

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPIWIN V3.12 Level III Fugacity
Release year:
2 008
Media:
other: air - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
122384-87-6 (mono-sulfur derivative)/68784-26-9/122384-86-5/98784-25-8
Phenol, tetrapropenyl-, sulfurized, carbonates, calcium salts, overbased
- Molecular formula: C36 H58 O10 S1 Ca4
- Molecular weight: 867.25
- Smiles notation: CC(C)CC(C)CC(C)CC(C)c1cc(Sc2cc(C(C)CC(C)CC(C)CC(C)C)ccc2O[Ca]OC(=O)(O[Ca]O))c(O[Ca]OC(=O)(O[Ca]O))cc1
- Physical state: solid
- Other: mono-sulfur derivative

Study design

Test substance input data:
- Molar mass: 867.25
- Water solubility: 5.551E-008 mg/L
- Vapour pressure: 7.25e-028 mm Hg (Mpbpwin program)
- log Pow: 8.99 (Kowwin program)
- Melting point: 350 deg C (Mpbpwin program)
- Reaction half-life (hours) estimates for
- Air: 3.082
- Water: 4320
- Soil: 8640
- Sediment: 38,880

Results and discussion

Percent distribution in media

Air (%):
0.01
Water (%):
0.73
Soil (%):
41.2
Sediment (%):
58.1

Any other information on results incl. tables

Fugacity

(atm)

Half-Life

(hr)

Advection Time

(hr)

Air

1.4e-030

3.082

100

Water

3.2e-029

4320

1000

Soil

1.36e-030

8640

-

Sediment

8.64e-029

3.888e+004

5e+004

Applicant's summary and conclusion

Conclusions:
The EPIWIN (V3.12) Level III Fugacity Model estimates the percentage distribution to be 0.01, 0.73, 41.2 and 58.1 for air, water, soil and sediment respectively for the mono-sulfur derivative of the test material.
Executive summary:

The EPIWIN (V3.12) Level III Fugacity Model estimates the percentage distribution to be 0.01, 0.73, 41.2 and 58.1 for air, water, soil and sediment respectively for the mono-sulfur derivative of the test material.