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Administrative data

Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Migrated phrase: estimated by calculation
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Results were obtained with a reliable software based on the representative individual components of the UVCB substance, which however can not be considered as reliable as an experimental result for the substance.

Data source

Reference Type:
other: modeling tool
PETRORISK version 6.02
HydroQual, Inc
Bibliographic source:
CONCAWE (conservation of clean air and water in europe)

Materials and methods

Test guideline
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
SPARC v4.2 (May 2008)
GLP compliance:
not applicable

Test material

Constituent 1
Reference substance name:
Renewable hydrocarbons (diesel type fraction)
EC Number:
Molecular formula:
UVCB substance, not available. View remarks field.
Renewable hydrocarbons (diesel type fraction)
Details on test material:
SMILES: not relevant (UVCB substance). Range of Henry's Law Constant values for the substance was estimated based on the respresentative individual structures of the relevant hydrocarbon blocks according to the available analytical information.

Results and discussion

Henry's Law constant H
>= 0 - <= 446.1 atm m³/mol
Remarks on result:
other: Min and Max values based on the individual representative structures of the relevant hydrocarbon blocks.

Any other information on results incl. tables

Estimated with SPARC v4.2 (Sparc Performs Automated Reasoning in Chemicstry) tool that calculates physico-chemical and environmental fate properties from molecular structure of organic substances. Concordance of the model estimates of petroleum hydrocarbon compounds with experimental Henry's Law Constant data has been evaluated to be high (Rorije et al. 2012).

See CSR Annex X for further details (Assigned structures and their physico-chemical properties).

Applicant's summary and conclusion

The estimated Henry's Law Contstant values are applied in the environmental risk assessment with the PETRORISK tool (CONCAWE Library).
Executive summary:

The overall range for the estimated Henry's Law constant (HLC) values is from 0.00000083 atm m³/mol to 446 atm m³/mol. The HLC values of the representative individual structures that form the major part of the substance based on mass fraction (sum 0.64) are in the range 0.0114 atm m³/mol - 277 atm m³/mol.