1-hydroxyoctan-2-one

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Principles of method if other than guideline:

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.4.

This method involves placing a quantity of sample in the sample chamber of the glassware and a suitable manometer liquid in the U-tube. The contents of the static glassware are connected to a vacuum system linked with pressure monitors to enable the reading of any pressure/ vacuum on the contents of the stati glassware. The system is evacuated until optimum vacuum is observed. This process is to ensure that there are no residual gasses within the system other than that of the test material.

The glassware is then isolated from the vacuum system. This is immediately followed by isolation of the sample chamber of the glassware so that any gas evolved from the sample will cause a displacement of the manometer liquid. When this is observed the levels of the liquid in the manometer is balanced by introducing a positive pressure using an inert gas (typically nitrogen) or negative pressure (using vacuum). The total pressure on the sample after the levels of the liquid in the manometer is balanced is then registered on the display unit coupled with the pressure transducers.

The glassware is then positioned in the constant temperature bath set to a desired starting temperature. As the static apparatus and its contents approaches temperature equilibrium in the bath, the levels of the manometer liquid are balanced using the posi tive or negative pressure depending on the direction of displacement. This procedure is repeated until the system achieves temperature and pressure equilibrium (i.e. no significant change in temperature or pressure is observed). The temperature and pressure displayed on the pressure monitors are then recorded. The temperature is subsequently set to a higher temperature (usually 5-25°C higher) and the procedure is repeated until enough data points are obtained.

GLP compliance:

yes (incl. QA statement)

Type of method:

static method

Key result

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

27 Pa

Remarks on result:

other: Mean average result from 2 runs

Run 1 was not completely degassed, therefore not reported.

Run 2

9.54g of sample used. Sample was placed on secondary vacuum to degas with stirring at

16:10, and transferred to main system at 16:45 and degassed overnight. Vacuum at the

start of analysis was 0.0026mbar. Approximate degas time was 15 hours.

Run 3

9.78g of sample used. Sample was placed on vacuum, in heating bath at 25°C with

stirring to degas overnight. The sample was degassed with heating because during Run 1

and Run 2 the test material underwent a phase change from liquid to solid during

degassing. Vacuum at start of analysis was 0.0049mbar.

Conclusions:

Experimental vapour pressure of 1-hydroxyoctan-2-one was determined to be 27 Pa at 20°C (mean of 2 runs)

Executive summary:

Experimental vapour pressure of 1-hydroxyoctan-2-one was determined to be 27 Pa at 20°C (mean of 2 runs)

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

August 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Qualifier:

no guideline followed

Principles of method if other than guideline:

MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method.  All three use the normal boiling point to estimate VP.  Unless the user enters a boiling point on the data entry screen,  MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method as described in the Boiling Point section of the MPBPWIN v1.43 model user guide.

Additional information concerning the Antoine method, the modified Grain method and the Mackay method for predicting the vapour pressure of substances can be found within the MPBPWIN v1.43 model help files.

GLP compliance:

no

Specific details on test material used for the study:

The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the boiling point of 1-hydroxyoctan-2-one.
The following SMILES string was used as input to the model:
CCCCCCC(CO)=O

Key result

Test no.:

#1

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0.95 Pa

Remarks on result:

other: Calculated using the modified grain method

Conclusions:

The vapour pressure of the substance was calculated to be 0.95 Pa which is in reasonable agreement with the experimentally determined value of 27 Pa (both values indicate the substance has low/negligible volatility)

Executive summary:

The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the boiling point of 1-hydroxyoctan-2-one.

The following SMILES string was used as input to the model:

CCCCCCC(CO)=O

The vapour pressure of the substance was calculated to be 0.95 Pa which is in reasonable agreement with the experimentally determined value of 27 Pa (both values indicate the substance has low/negligible volatility)

Key value for chemical safety assessment

Vapour pressure:

27 Pa

at the temperature of:

20 °C