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:
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:
2013
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

Constituent 1
Chemical structure
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

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