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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
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:
0.02 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Other details not available

HENRYWIN (v3.20) Program Results:

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

Bond Est : 1.99E-007 atm-m3/mole (2.02E-002 Pa-m3/mole)

Group Est: Incomplete

SMILES : C(#N)C(c(cccc1)c1)c(cccc2)c2

CHEM : Benzeneacetonitrile, .alpha.-phenyl-

MOL FOR: C14 H11 N1

MOL WT : 193.25

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

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 1 Hydrogen to Carbon (aliphatic) Bonds | | -0.1197

HYDROGEN | 10 Hydrogen to Carbon (aromatic) Bonds | | -1.5429

FRAGMENT | 2 C-Car | | 0.3239

FRAGMENT | 1 C-CN | | 3.2624

FRAGMENT | 12 Car-Car | | 3.1657

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.089

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

HENRYs LAW CONSTANT at 25 deg C = 1.99E-007 atm-m3/mole

= 8.14E-006 unitless

= 2.02E-002 Pa-m3/mole

Conclusions:
Henry's Law constant of test substance Diphenylacetonitrile was estimated to be 0.0202 (2.02E-002)Pa-m3/mole at 25 deg.C
Executive summary:

Henry's Law constant of test substance Diphenylacetonitrile was estimated to be 0.0202 (2.02E-002)Pa-m3/mole at 25 deg.C

Description of key information

Henry's Law constant of test substance Diphenylacetonitrile was estimated to be 0.0202 (2.02E-002)Pa-m3/mole at 25 deg.C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.02
at the temperature of:
25 °C

Additional information

Henry's Law constant of test substance Diphenylacetonitrile was estimated to be 0.0202 (2.02E-002)Pa-m3/mole at 25 deg.C