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Henry's Law constant

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Description of key information

Henry's Law constant
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 2.40E-006 Pa-m3/mole), which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Bond Est : 2.36E-011 atm-m3/mole (2.40E-006 Pa-m3/mole)
Group Est: 9.52E-014 atm-m3/mole (9.64E-009 Pa-m3/mole)

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

 

Henry's Law constant The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 2.40E-006 Pa-m3/mole), which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Bond Est : 2.36E-011 atm-m3/mole (2.40E-006 Pa-m3/mole)

Group Est: 9.52E-014 atm-m3/mole (9.64E-009 Pa-m3/mole)

SMILES : O(CCOCCOCCO)CCCC

CHEM  : 2-(2-(2-butoxyethoxy)ethoxy)ethanol

MOL FOR: C10 H22 O4

MOL WT : 206.28

 

 

HENRYWIN v3.20 Results

CLASS 

BOND CONTRIBUTION DESCRIPTION 

COMMENT

VALUE

 

HYDROGEN

21 Hydrogen to Carbon (aliphatic) Bonds 

 

 

 

 

-2.5132

HYDROGEN

1 Hydrogen to Oxygen Bonds

 

3.2318

 

FRAGMENT

6 C-C

 

0.6978

 

FRAGMENT

7 C-O

 

7.5983

 

RESULT

BOND ESTIMATION METHOD for LWAPC VALUE

TOTAL

9.015

 

 

HENRYs LAW CONSTANT at 25 deg C   = 2.36E-011 atm-m3/mole

                                                                    = 9.67E-010 unitless

                                                                    = 2.40E-006 Pa-m3/mole

 

 

 

 

GROUP CONTRIBUTION DESCRIPTION 

COMMENT

VALUE

 

 

1 CH3 (X)

 

 

-0.62

 

 

2 CH2 (C)(C)   

 

-0.30

 

7 CH2 (C)(O)   

 

-0.91

 

1 O-H (C) 

 

4.45

 

 

3 O (C)(C) 

 

8.79

 

RESULT

GROUP ESTIMATION METHOD for LOG GAMMA VALUE

TOTAL

11.41

 

 

HENRYs LAW CONSTANT at 25 deg C   = 9.52E-014 atm-m3/mole

                                                                     = 3.89E-012 unitless

                                                                     = 9.64E-009 Pa-m3/mole