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EC number: 271-676-4 | CAS number: 68603-84-9
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)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelling with SRC - HENRYWIN v3.20: Bond estimation method
- GLP compliance:
- no
- H:
- >= 0.084 - <= 0.403 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Results for the constituents of this UVCB substance
- Conclusions:
- The HLC was estimated to be from 0.084 to 0.403 Pa*m³/mol at 25 °C. Based on these values and a pKa from 4.842 to 4.95, Carboxylic acids, C5-9 are not expected to evaporate from the water surface and moist soil.
Reference
The estimate refers to the uncharged molecule.
Consituent Nonanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.403 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) of 4.95 (1) indicates that nonanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected.
(1)Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-45.
Consituent Octanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimationmethod of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.237 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The pKa of octanoic acid is 4.89(1), indicating that this compound will exist almost entirely in the anion form in the environment . Therefore, volatilisation is not expected.
(1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987).
Consituent Heptanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.229 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) of 4.893 (1) indicates that heptanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected.
(1)Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-31 (1987).
Consituent Hexanoic Acid
The Henry's Law constant (HLC) of Hexanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.172 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) 4.88 (1) indicates that hexanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected
(1) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985).
Consituent Pentanoic Acid
The Henry's Law constant (HLC) of Hexanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.084 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa)4.842 at 25 deg C(1) indicates that pentanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected
(1) Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-45.
Description of key information
HLC from 0.084 to 0.403 Pa.m3/mol
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.084
- at the temperature of:
- 25 °C
Additional information
The Henry's Law constant (HLC) of carboxylic acids, C5 -9 was calculated using the HENRYWIN v3.20 program. The HLC was calculated for the single constituents to be from 0.084 to 0.403 Pa*m³/mol at 25 °C. Therefore, volatilisation is not expected.
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