Sodium 3,5,5-trimethylhexanoate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

GLP compliance:

no

Type of method:

dynamic method

Specific details on test material used for the study:

Name: Potassium 3,5,5-trimethylhexanoate
CAS No.: 93918-10-6
Batch No.: PURS151015
Purity: 99.4%
Physical State: solid
Colour: white
Molecular Weight: 196.33 g/mol
Storage Conditions: room temperature
Re-certification Date: 14 October 2016

Key result

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

<= 0 Pa

Key result

Test no.:

#1

Temp.:

50 °C

Vapour pressure:

<= 0 Pa

The vapour pressure of the test item was determined in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23rd March 2006, Vapour Pressure” (similar to the test method A.4. "Vapour Pressure according to the Dynamic Method" as described in the Official Journal of the European Communities L383A). The practical test performance was based on the in-house test procedure VTA(S)31X07001.01: “Determination of the vapour pressure curve of solid and liquid substances by means of DSC”.

The test item Potassium 3,5,5-trimethylhexanoate has a vapour pressure of ≤ 2.3*10-12 atm (≤ 2.4*10-7 Pa; ≤ 2.4*10-9 mbar) at 20 °C and of ≤ 3.1*10-10 atm (≤ 3.2*10-5 Pa; ≤ 3.2*10-7 mbar) at 50 °C (the calculation is based on the lowest possible boiling temperature) according to the definition in the OECD Guideline 104 (Grain-Watson estimation). The experimentally determined vapour pressure of the test item Potassium 3,5,5-trimethylhexanoate at 20 °C is not in the recommended range of 1 to 1000 mbar for DSC-measurements. Therefore an estimation procedure in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23rd 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.

Conclusions:

The test item Potassium 3,5,5-trimethylhexanoate has a vapour pressure of ≤ 2.3*10-12 atm (≤ 2.4*10^-7 Pa; ≤ 2.4*10^-9 mbar) at 20 °C and of ≤ 3.1*10^-10 atm (≤ 3.2*10^-5 Pa; ≤ 3.2*10^-7 mbar) at 50 °C (the calculation is based on the lowest possible boiling temperature) according to the definition in the OECD Guideline 104 (Grain-Watson estimation).

Executive summary:

The vapour pressure of the test item was determined in accordance with the test method OECD Guideline 104 “OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23rd March 2006, Vapour Pressure” (similar to the test method A.4. "Vapour Pressure according to the Dynamic Method" as described in the Official Journal of the European Communities L383A). The test item Potassium 3,5,5-trimethylhexanoate has a vapour pressure of ≤ 2.3*10^-12 atm (≤ 2.4*10^-7 Pa; ≤ 2.4*10^-9 mbar) at 20 °C and of ≤ 3.1*10^-10 atm (≤ 3.2*10^-5 Pa; ≤ 3.2*10^-7 mbar) at 50 °C (the calcula¬tion is based on the lowest possible boiling temperature) according to the definition in the OECD Guideline 104 (Grain-Watson estimation).

Description of key information

The test item Potassium 3,5,5-trimethylhexanoate has a vapour pressure of ≤ 2.3*10-12 atm (≤ 2.4*10^-7 Pa; ≤ 2.4*10^-9 mbar) at 20 °C and of ≤ 3.1*10^-10 atm (≤ 3.2*10^-5 Pa; ≤ 3.2*10^-7 mbar) at 50 °C (the calculation is based on the lowest possible boiling temperature) according to the definition in the OECD Guideline 104 (Grain-Watson estimation).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

20 °C

Additional information

Clearly, sodium and potassium 3,5,5-trimethylhexanoateare closely related, being the respective acid and salts. The only difference between the two substances is the alkali metal cation, which generally exhibit similar properties as a salt once associated with an acid, in this case3,5,5-trimethylhexanoic acid.They can therefore be considered together in terms of safety assessment and the K salt has been assessed as being a good read-across substance for the Na salt