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Environmental fate & pathways

Henry's Law constant

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Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
other information
Study period:
1988
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Generally accepted calculation method
Principles of method if other than guideline:
calculation: vapor pressure x molecular weight / water solubility = 50 Pa x 138.21 g/mol / 12,000 g/m3
GLP compliance:
not specified
H:
0.58 Pa m³/mol
Temp.:
20 °C
Atm. press.:
1 013 hPa
Conclusions:
The Henry's Law constant of isophorone is calculated to be 0.58 Pa m3/mol at room temperature.
Executive summary:

Based on non-key study data for vapor pressure and water solubility, the Henry's Law constant of isophorone is calculated to be 0.58 Pa m3/mol at 20 °C.

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
other information
Study period:
1992
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Generally accepted calculation method
Principles of method if other than guideline:
calculation according to Mackay and Shiu (1981)
GLP compliance:
no
H:
17 dimensionless
Temp.:
100 °C
Atm. press.:
1 013 hPa
H:
0.32 dimensionless
Temp.:
25 °C
Atm. press.:
1 013 hPa

vapour liquid equilibrium constant of substance in infinitely diluted aqueous solution; dimensionless Henry's law constant in terms of mole fractions

Conclusions:
The dimensionless Henry's Law constant of isophorone is calculated to be 0.32 at 25 °C and 17 at 100 °C.
Executive summary:

The dimensionless Henry's Law constant of isophorone is calculated to be 0.32 at 25 °C and 17 at 100 °C.

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
other information
Study period:
2004-02-04
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Principles of method if other than guideline:
calculation: vapor pressure x molecular weight / water solubility = 40 Pa x 138.21 g/mol / 14,500 g/m3
H:
0.38 Pa m³/mol
Temp.:
20 °C
Atm. press.:
1 013 hPa
Conclusions:
The calculated Henry’s law constant of 0.38 Pa m3/mol at room temperature indicates low volatility of isophorone from surface waters.
Executive summary:

The calculated Henry’s law constant of 0.38 Pa m3/mol at room temperature indicates low volatility of isophorone from surface waters.

Description of key information

The Henry's law constant was calculated from vapour pressure, molecular weight and water solubility according to the TGD, Part II. Based on the key study data for vapor pressure and water solubility, the result is 0.38 Pa m3/mol at room temperature, indicating low volatility of isophorone from surface waters (Degussa, 2001).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.38
at the temperature of:
20 °C

Additional information

The Henry's Law constant of isophorone is calculated to be 0.58 Pa m3/mol at 20 °C (Suntio et al., 1998); 0.32 at 25 °C and 17 at 100 °C (Hwang et al., 1992).