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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010-08-26
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Please refer to attached documents.
Qualifier:
according to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
2008
Deviations:
no
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES : CC(CC)(OO)OO
Key result
Temp.:
25 °C
Vapour pressure:
73.6 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

Vapor Pressure Estimations (25 deg C):


(Using BP: 191.43 deg C (estimated))


(MP not used for liquids)


VP: 0.601 mm Hg (Antoine Method)


: 80.1 Pa (Antoine Method)


VP: 0.503 mm Hg (Modified Grain Method)


: 67.1 Pa (Modified Grain Method)


VP: 0.802 mm Hg (Mackay Method)


: 107 Pa (Mackay Method)


Selected VP: 0.552 mm Hg (Mean of Antoine & Grain methods)


: 73.6 Pa (Mean of Antoine & Grain methods)

Conclusions:
Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 73.6 Pa at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010-08-26
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Please refer to attached documents.
Qualifier:
according to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
2008
Deviations:
no
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: OOC(C)(OOC(C)(CC)OO)CC
Key result
Temp.:
25 °C
Vapour pressure:
0.644 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

 Vapor Pressure Estimations (25 deg C):

(Using BP: 282.84 deg C (estimated))

(Using MP: 81.93 deg C (estimated))

VP: 0.00122 mm Hg (Antoine Method)

: 0.162 Pa (Antoine Method)

VP: 0.00138 mm Hg (Modified Grain Method)

: 0.184 Pa (Modified Grain Method)

VP: 0.00244 mm Hg (Mackay Method)

: 0.325 Pa (Mackay Method)

Selected VP: 0.00138 mm Hg (Modified Grain Method)

: 0.184 Pa (Modified Grain Method)

Subcooled liquid VP: 0.00483 mm Hg (25 deg C, Mod-Grain method)

: 0.644 Pa (25 deg C, Mod-Grain method)

Conclusions:
Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.644 Pa at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The vapour of methyl-ethylketone peroxide was estimated to be between 0.644 - 73.6 Pa at 25 °C. The vapour pressures of the three potential stabilizers were estimated to be between 8.8 x 10-2 Pa and 1.71 hPa.
As a worst case a vapour pressure of 73.6 Pa at 25 °C can be assumed for methyl-ethylketone peroxide.

Key value for chemical safety assessment

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

Additional information

The test method for determination of vapour pressure described in the test guideline A.4 of 2008/440/EC was replaced by a theory based evaluation as a reliable determination is not possible (methyl-etylketone peroxide of exist as solution (stabilizers) in solvents due to its reactivity.

 

The vapour pressure of methyl-ethylketone peroxide was calculated using EPIWIN (v. 4.00). Methyl-ethylketone peroxide consists of two compounds, the monomer and the dimer of methyl-ethylketone peroxide.

The vapour pressure of methyl-ethylketone peroxide (monomer) at 25 °C was estimated to be 0.552 mm Hg (73.6 Pa). The estimated vapour pressure of methyl-ethylketone peroxide (dimer) at 25 °C was 0.00483 mm Hg (0.644 Pa).

 

Methyl-ethylketone peroxide is produced in different solvents only as pure MEKP is not stable and cannot be handled. The three solvents which are used are 2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) (=TXIB), dimethyl phthalate (=DMP) and diacetone alcohol.

The vapour pressure of TXIB was estimated to be 8.8 x 10 -2 Pa at 25°C (OECD SIDS 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, 1995). DMP was shown a vapour pressure between 0.008 hPa at 20 °C and 1.33 hPa at 100 °C (disseminated datatset). The vapour pressure of diacetone alcohol was estimated to be 1.12 - 1.71 hPa at 20°C (disseminated dataset). As a worst case a vapour pressure of 73.6 Pa at 25 °C can be assumed for methyl-ethylketone peroxide.