Phenol, paraalkylation products with C10-15 branched olefins (C12 rich) derived from propene oligomerization, carbonates, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalytic dewaxed, light or heavy paraffinic C15-C50

Distribution modelling

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

Test material information

Constituent 1

Reference substance name:

Phenol, paraalkylation products with C10-15 branched olefins (C12 rich) derived from propene oligomerization, carbonates, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalytic dewaxed, light or heavy paraffinic C15-C50

EC Number:

701-208-0

Molecular formula:

A precise molecular formula can not be provided as the substance is a UVCB.

IUPAC Name:

Phenol, paraalkylation products with C10-15 branched olefins (C12 rich) derived from propene oligomerization, carbonates, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalytic dewaxed, light or heavy paraffinic C15-C50

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.