Registration Dossier
Registration Dossier
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EC number: 201-662-5 | CAS number: 86-29-3
Henry's Law constant
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
Reference
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
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
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