Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2011 calculated
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The reliability rating was 2 because the data were calculated.

Data source

Reference
Reference Type:
other: computer model
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Computer model
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES notation used: CC(C1=CC=C(C(CCCCCCCCCCCC)C)C2=CC=CC=C21)CCCCCCCCCCCC and CC(C1=CC=C(C(CCCCCCCCCCCC)C)C2=CC=C(C(C)CCCCCCCCCCCC)C=C21)CCCCCCCCCCCC

The above SMILES represent possible isomers for the C38H64 and C52H92 components (i.e., major components) comprising the UVCB test substance. These SMILES were used in the Epi-Suite calculations.
The experimentally determined vapor pressure (<3.4 x E-4 Pa converted to < 2.54 x E-6 mm Hg) and a water solubility of <0.001 mg/L, Log Kow >10 and BP 378 C and mp <-25 C were used in the EpiSuite v 4.0 calculation.

Results and discussion

Henry's Law constant H
H:
> 0.002 - < 0.002 atm m³/mol
Temp.:
25 °C
Atm. press.:
1 atm
Remarks on result:
other: Henry's law constant ranged from 0.00174 to 0.0024 atm-m3/mole for the major components in the UVCB test substanve

Any other information on results incl. tables

see conclusion and summary.

Applicant's summary and conclusion

Conclusions:
Henry's law constant was calculated using the EPI Suite v4.0 computer program. The Henry's law constant was estimated to be 0.00174 to 0.0024 atm-m3/mole for the components in the test substance, which indicates that volatilization from water, if it occurs is relatively slow.
Executive summary:

Henry's law constant was calculated based on vapor pressure and water solubility using the EPI Suite (V4.0) computer program.  The Henry's law constant was estimated to be 0.00174 to 0.0024 atm-m3/mole for major components in the test substance, which indicates that volatilization from water, if it occurs is relatively slow.  Hence, the test substance most likely volatilizes slowly to air from aqueous environments and probably has limited volatilization from soil.