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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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 adequate and reliable documentation / justification
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other:
Version / remarks:
REACH Guidance on QSAR R.6
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: Calculation
Specific details on test material used for the study:
SMILES: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

MPBPVP (v1.43) Program Results:

SMILES : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

CHEM  :

MOL FOR: C40 H76 N2 O4

MOL WT : 649.06 g/mol

 

SUMMARY MPBVP v1.43

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 612.47 deg C (estimated))

 (MP not used for liquids)

   VP: 2.32E-015 mm Hg (Antoine Method)

     : 3.09E-013 Pa (Antoine Method)

   VP: 3.48E-011 mm Hg (Modified Grain Method)

     : 4.64E-009 Pa (Modified Grain Method)

   VP: 7.4E-011 mm Hg (Mackay Method)

     : 9.87E-009 Pa (Mackay Method)

 Selected VP: 3.48E-011 mm Hg (Modified Grain Method)

            : 4.64E-009 Pa (Modified Grain Method)

 

Conclusions:
Using MPBPWIN v1.43 the lvapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

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

Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C (EPI Suite, 2014) using the Modified Grain method.

The Boiling point is used for the vapour pressure calculation of liquids. Data entry allows measured boiling point to be used; when entered, the measured values are used instead of the estimated values. Since experimental data show that the substance starts to decompose at 280.5 °C prior to boiling (Paulus, 2004), the boiling point used for calculation of the vapour pressure was estimated by using a method adapted from the Stein and Brown method (Stein and Brown, 1994).

 

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
Data waiving:
study technically not feasible
Justification for data waiving:
other:

Description of key information

Available experimental methods do not allow vapour pressure determination below 1.00E-5 Pa, thus, for SIKA Hardener LH experimental vapour pressure determination was technically not feasible. Vapour pressure of SIKA Hardener LH was estimated using the modified Grain method resulting in 3.48E-11 mm Hg corresponding to 4.64E-09 Pa at 25 °C (EPI Suite, 2014).

Key value for chemical safety assessment

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

Additional information

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

Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C (EPI Suite, 2014) using the Modified Grain method.

The Boiling point is used for the vapour pressure calculation of liquids. Data entry allows measured boiling point to be used; when entered, the measured values are used instead of the estimated values. Since experimental data show that the substance starts to decompose at 280.5 °C prior to boiling (Paulus, 2004), the boiling point used for calculation of the vapour pressure was estimated by using a method adapted from the Stein and Brown method (Stein and Brown, 1994). The test substance is within the applicability of the domain. Therefore, the estimate is accurate.