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EC number: 604-617-1 | CAS number: 147993-66-6
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Remarks:
- Calculations were performed using the melting and boiling point temperatures (lowest estimates due to decomposition) and equations which were based on the equation reported in the OECD 104 guideline. The equations were further refined to result in more precise results.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- yes
- Remarks:
- improved Grain-Watson estimation was used
- Principles of method if other than guideline:
- An estimation procedure in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23 March 2006, Vapour Pressure” ANNEX Estimation Method newest version (Robert S. Boethling, Donald Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, year of publication 2000, Cap. 3 - Vapour Pressure, Grain-Watson Method, p. 53 – 65) was used. This method is applied for vapour pressures between 10^3 to 10^-7 mbar. This deviates from the older version published in OECD Guideline 104. It was used due to the differentiation between solids and liquids, which results in a more precise estimate.
This method uses the melting and the boiling temperatures. - GLP compliance:
- no
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- <= 8.5 Pa
- Conclusions:
- vapour pressure: <=8.5 Pa
- Executive summary:
In the Klimisch 2 non-GLP study from Kintrup (2012) the vapour pressure of Butanedioic acid, sulfo-, mono (C16-18 and C18-unsatd. alkyl) esters, ammonium sodium salts was calculated using the melting and boiling point. An estimation procedure in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23 March 2006, Vapour Pressure” ANNEX Estimation Method newest version (Robert S. Boethling, Donald Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, year of publication 2000, Cap. 3 - Vapour Pressure, Grain-Watson Method, p. 53 – 65) was used. This method is applied for vapour pressures between 10^3 to 10^-7 mbar. This deviates from the older version published in OECD Guideline 104. It was used due to the differentiation between solids and liquids, which results in a more precise estimate.
Using a melting point of 131 °C and a boiling point of 177°C (both values might be underestimations due to decomposition) resulted in a finding that Butanedioic acid, sulfo-, mono (C16-18 and C18-unsatd. alkyl) esters, ammonium sodium salts has a vapour pressure of ≤ 8.5 Pa (≤ 8.5*10 -2 mbar) at 20 °C according to the definition in the OECD Guideline 104 (Grain-Watson estimation).
This value is considered reliable for the further risk assessment.
Reference
Description of key information
Key value for chemical safety assessment
- Vapour pressure:
- 8.5 Pa
- at the temperature of:
- 20 °C
Additional information
In the Klimisch 2 non-GLP study from Kintrup (2012) the vapour pressure of Butanedioic acid, sulfo-, mono (C16-18 and C18-unsatd. alkyl) esters, ammonium sodium salts was calculated using the melting and boiling point.An estimation procedure in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23 March 2006, Vapour Pressure” ANNEX Estimation Method newest version (Robert S. Boethling, Donald Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, year of publication 2000, Cap. 3 - Vapour Pressure, Grain-Watson Method, p. 53 – 65) was used. This method is applied for vapour pressures between 10^3 to 10^-7 mbar. This deviates from the older version published in OECD Guideline 104. It was used due to the differentiation between solids and liquids, which results in a more precise estimate.
Using a melting point of 131 °C and a boiling point of 177°C (both values might be underestimations due to decomposition) resulted in a finding that Butanedioic acid, sulfo-, mono (C16-18 and C18-unsatd. alkyl) esters, ammonium sodium salts has a vapour pressure of ≤ 8.5 Pa (≤ 8.5*10-2mbar) at 20 °C according to the definition in the OECD Guideline 104 (Grain-Watson estimation).
This value is considered reliable for the further risk assessment.
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