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Henry's Law constant

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Administrative data

Endpoint:
Henry's law constant
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

Test guideline
Guideline:
other: REACH guidance on QSARS R.6, 2008
Principles of method if other than guideline:
Henry’s Law Constant (HLC), estimated according to Vapour Pressure divided by water solubility.
Vapor pressure = 5.04e-023 mm Hg
Water solubility = 7.24e-010 mg/L
GLP compliance:
no
Remarks:
not applicable

Test material

Constituent 1
Chemical structure
Reference substance name:
Phenol, paraalkylation products with C10-15 branched olefins ( C12 rich) derived from propene oligomerization, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalyc dewaxed, light or heavy paraffinic C15-C50
EC Number:
701-249-4
Molecular formula:
A molecular formula for this substance does not exist because it is a UVCB. The molecular formula for a theoretical representative structure is C36H58Ca2O4Sx where x = 1-3.
IUPAC Name:
Phenol, paraalkylation products with C10-15 branched olefins ( C12 rich) derived from propene oligomerization, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalyc dewaxed, light or heavy paraffinic C15-C50
Details on test material:
The calculated value presented is based upon a representative structure
122384-85-4 (mono-sulfur derivative)/68855-45-8
Phenol, tetrapropenyl-, sulfurized, calcium salts
- Molecular formula: C36 H58 O4 S1 Ca2
- Molecular weight: 667.08
- Smiles notation: C(C)CC(C)CC(C)CC(C)c1cc(Sc2cc(C(C)CC(C)CC(C)CC(C)C)ccc2O[Ca]O)c(O[Ca]O)cc1
- Physical state: solid
- Other: mono-sulfur derivative

Results and discussion

Henry's Law constant H
H:
ca. 0 atm m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa

Any other information on results incl. tables

Henry’s Law Constant = 6.113e-014 atm-m3/mole

Applicant's summary and conclusion

Conclusions:
EPISuite - HENRY version 3.10 estimates the Henry’s Law Constant to be 6.113e-014 atm-m3/mole for the mono-sulfur derivative of the substance.
Executive summary:

EPISuite - HENRY version 3.10 estimates the Henry’s Law Constant to be 6.113e-014 atm-m3/mole for the mono-sulfur derivative of the substance.