Registration Dossier
Registration Dossier
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EC number: 202-461-5 | CAS number: 95-87-4
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:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
Data source
Reference
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2014
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation of Henry's Law Constant. Software used: SRC HENRYWIN v3.20: Bond estimation method
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,5-xylenol
- EC Number:
- 202-461-5
- EC Name:
- 2,5-xylenol
- Cas Number:
- 95-87-4
- Molecular formula:
- C8H10O
- IUPAC Name:
- 2,5-dimethylphenol
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 0.069 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is (not) within the applicability domain of the model.
Any other information on results incl. tables
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 6 Hydrogen to Carbon (aliphatic) Bonds | | -0.7181
HYDROGEN | 3 Hydrogen to Carbon (aromatic) Bonds | | -0.4629
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
FRAGMENT | 2 C-Car | | 0.3239
FRAGMENT | 6 Car-Car | | 1.5828
FRAGMENT | 1 Car-OH | | 0.5967
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 4.554
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 6.83E-007 atm-m3/mole
= 2.79E-005 unitless
= 6.92E-002 Pa-m3/mole
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.
