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EC number: 410-190-0 | CAS number: 132983-41-6 MCP 968
Henry's Law constant
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:
- 2 009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Computer model
- GLP compliance:
- no
Test material
- Reference substance name:
- A mixture of isomers of: mono-(2-tetradecyl)naphthalenes; di-(2-tetradecyl)naphthalenes; tri-(2-tetradecyl)naphthalenes
- EC Number:
- 410-190-0
- EC Name:
- A mixture of isomers of: mono-(2-tetradecyl)naphthalenes; di-(2-tetradecyl)naphthalenes; tri-(2-tetradecyl)naphthalenes
- Cas Number:
- 132983-41-6
- Molecular formula:
- Can vary from C24H36 (mono rxn product) to C52H92 (tri rxn product)
- IUPAC Name:
- 2,3,6-tritetradecylnaphthalene; 2,3-ditetradecylnaphthalene; 2-tetradecylnaphthalene
- 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.
Constituent 1
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.
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