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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)
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
Guideline:
other: Modelling database
Principles of method if other than guideline:
Data is from HENRYWIN (v3.20)
GLP compliance:
not specified
H:
3.17 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Atmospheric pressure was not available

HENRYWIN (v3.20) Program Results:

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

Bond Est : 3.12E-005 atm-m3/mole (3.17E+000 Pa-m3/mole)

Group Est: 3.46E-005 atm-m3/mole (3.50E+000 Pa-m3/mole)

SMILES : NCCCCCC

CHEM : 1-Hexanamine

MOL FOR: C6 H15 N1

MOL WT : 101.19

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

Experimental Database Structure Match:

Name : N-HEXYLAMINE

CAS Num : 000111-26-2

Exp HLC : 2.68E-05 atm-m3/mole (2.72 Pa-m3/mole)

Temper : 25 deg C

Exp Ref : CHRISTIE,AO & CRISP,DJ (1967)

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 13 Hydrogen to Carbon (aliphatic) Bonds | | -1.5558

HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670

FRAGMENT | 5 C-C | | 0.5815

FRAGMENT | 1 C-N | | 1.3010

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 2.894

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

HENRYs LAW CONSTANT at 25 deg C = 3.12E-005 atm-m3/mole

= 1.28E-003 unitless

= 3.17E+000 Pa-m3/mole

Conclusions:
Henry's Law constant of test substance Hexylamine was estimated to be 3.17 Pa m³/mol at 25 deg.C
Executive summary:

Henry's Law constant of test substance Hexylamine was estimated to be 3.17 Pa m³/mol at 25 deg.C

Description of key information

Henry's Law constant of test substance Hexylamine was estimated to be 3.17 Pa m³/mol at 25 deg.C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
3.17
at the temperature of:
25 °C

Additional information

Henry's Law constant of test substance Hexylamine was estimated to be 3.17 Pa m³/mol at 25 deg.C