Registration Dossier
Registration Dossier
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EC number: 932-286-6 | CAS number: -
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: EPISUITE calculation
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
- Principles of method if other than guideline:
- other: Calculation with HenryWin Progam (v3.20), part of EpiSuite
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- EC Number:
- 296-714-7
- EC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Cas Number:
- 93002-38-1
- Molecular formula:
- C12H26S
- IUPAC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Details on test material:
- - Smiles notation: CC(C)(C)CC(C)(S)CC(C)(C)C
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- 0.059 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: bond method
- H:
- 5 980 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: bond method
Any other information on results incl. tables
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.90E-002 atm-m3/mole (5.98E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.050E-001 atm-m3/mole (1.064E+004 Pa-m3/mole)
VP: 0.171 mm Hg (source: MPBPVP)
WS: 0.434 mg/L (source: WSKOWWIN)
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
