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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Data is from HENRYWIN (v3.20)
GLP compliance:
not specified
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Atmospheric pressure was not available

HENRYWIN (v3.20) Program Results:

=============================

Bond Est : 1.02E-009 atm-m3/mole (1.03E-004 Pa-m3/mole)

Group Est: 1.34E-009 atm-m3/mole (1.36E-004 Pa-m3/mole)

SMILES : O=C(c(cccc1O)c1)C

CHEM : Ethanone, 1-(3-hydroxyphenyl)-

MOL FOR: C8 H8 O2

MOL WT : 136.15

--------------------------- HENRYWIN v3.20 Results -------------------------- ----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------

HYDROGEN | 3 Hydrogen to Carbon (aliphatic) Bonds | | -0.3590

HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172

HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318

FRAGMENT | 1 C-CO | | 1.7057

FRAGMENT | 6 Car-Car | | 1.5828

FRAGMENT | 1 Car-OH | | 0.5967

FRAGMENT | 1 Car-CO | | 1.2387

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.380 ----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 1.02E-009 atm-m3/mole

= 4.17E-008 unitless

= 1.03E-004 Pa-m3/mole

Conclusions:
Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C
Executive summary:

Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C

Description of key information

Henry's Law constant of test substance  3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0
at the temperature of:
25 °C

Additional information

Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C