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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
key study
Study period:
The study was conducted on 7 December 2015.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
GLP compliance:
no
Other quality assurance:
other: ISO 9000
Type of method:
static method
Specific details on test material used for the study:
The specific details on the substance used for this study were as follows:
Description: Clear and colorless liquid
Purity: Cyclohexanone peroxide (mixture of cyclohexyl peroxy components) 33.9%
Dimethyl phthalate 45.4%
Diacetone alcohol 14.6%
Water 8.1%
Batch number: 1405426797
Storage temperature For maximum quality store below: 25 °C
Expiration date: June 1, 2024
Key result
Test no.:
#1
Temp.:
20 °C
Vapour pressure:
1.94 kPa
Remarks on result:
other: neat organic peroxides not stable, this is the vp of a commercial formulation that is marketed
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
2.33 kPa
Remarks on result:
other: neat organic peroxides not stable, this is the vp of a commercial formulation that is marketed

Calibration and validity verification

The calibration of the equipment was done.

Equipment

Type

Identification code

Due date calibration

Thermocouple

Chromel-Alumel (Type K)

2102-2V044

2016-12-21

Vacuum sensor

Inficon 0-100 Torr

2104-SRD303

2018-10-27

Data logger

Graphtec GL200

8008-2V010

2017-02-17

The maximum deviation found is 2.8% (± 0.06 kPa). In the range of 15°C - 30°C, the accuracy for the calibration liquid is ± 2.8 % compared with the literature values.

Temperature (°C)

P (kPa) measured

P (kPa) (reference)

Deviation (%)

16.1

1.82

1.82

+0.0

21.0

2.41

2.48

-2.8

27.4

3.57

3.64

-1.9

28.3

3.80

3.84

-1.0

The vapor pressure of the tested reference material can be given in next equation:

p (mbara) = 6.8517 * e0.06033*T(°C)

Comparison of vapor pressure values of water with reference values:

Temperature (°C)

P (mbara) measured (interpolation)

P (kPa) measured (interpolation)

P (kPa) reference

20.0

22.9

2.29

2.34

25.0

30.9

3.09

3.17

Test substance

Measured vapor pressure of the test substance between 15°C and 30°C :

Temperature (°C)

P (mbara) measured (interpolation)

P (kPa) measured (interpolation)

15.4

16.2

1.62

16.3

16.9

1.69

20.9

20.2

2.02

30.3

28.3

2.83

The vapor pressure of the tested substance can be given in next equation:

p (mbara) = 9.20319 * e0.03719*T (°C)

Vapor pressure of the substance at 20°C and 25°C (± 2.8%):

Temperature (°C)

P (mbara) measured (interpolation)

P (kPa) measured (interpolation) (±2.8 %)

20.0

19.4

1.94 ± 0.05

25.0

23.3

2.33 ± 0.07

Conclusions:
The vapor pressure of the test substance was determined according to EC Regulation No 440/2008, Guideline A.3, and according to OECD Guideline 109.
The vapor pressure of cyclohexanone, peroxide, 30% in dimethyl phthalate and diacetone alcohol at:
20°C is 1.94 kPa (± 0.05).
25°C is 2.33 kPa (± 0.07).
Executive summary:

The vapor pressure of cyclohexanone, peroxide, 30% in dimethyl phthalate and diacetone alcohol was determined according to EC Regulation No 440/2008, Guideline A.3 and according to OECD Guideline 109, and in accordance with European Chemicals Agency (ECHA), Guidance on information requirements and chemical safety assessment, Chapter R.7a, Endpoint specific guidance, May 2008.

The vapor pressure of cyclohexanone, peroxide (CAS 12262-58-7) 30% in dimethyl phthalate and diacetone alcohol at:

20°C is 1.94 kPa (± 0.05).

25°C is 2.33 kPa (± 0.07).

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0 Pa
Conclusions:
calculated vp is 0.00019 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.00019 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0.001 Pa
Conclusions:
calculated vp is 0.0006 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.0006 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
1.41 Pa
Conclusions:
calculated vp is 1.41 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 1.41 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0.19 Pa
Conclusions:
calculated vp is 0.19 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.19 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
2.16 Pa
Conclusions:
calculated vp is 2.16 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 2.16 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0.007 Pa
Conclusions:
calculated vp is 0.0075 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.0075 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0.001 Pa
Conclusions:
calculated vp is 0.000857 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.000857 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0 Pa
Conclusions:
calculated vp is 0.000004 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.000004 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0 Pa
Conclusions:
calculated vp is 9.42E-05 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 9.42E-05 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
validity of model for vp of this substance is unknown
Principles of method if other than guideline:
calculation
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
0 Pa
Conclusions:
calculated vp is 0.00005 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown. The neat substance is not stable.
Executive summary:

calculated vp is 0.00005 Pa @ 25 oC, the validity of the model for this substance for this endpoint is unknown.  The neat substance is not stable.

Description of key information

The neat organic peroxide constituents are not stable. The vapor pressure of a commercially marketed formulation has been measured (1.94 kPa @ 20 oC, 2.33 kPa @ 25 oC).

For the Chemical Safety Assessment, the vp of the neat organic peroxide constituents were calculated using ACD Labs and EpiWin, and the worst case calculated vp was used for the assessment (2.16 Pa @ 25 oC for CAS# 2699-11-8)

Key value for chemical safety assessment

Vapour pressure:
2.16 Pa
at the temperature of:
25 °C

Additional information