2-Butanone, peroxide

Melting point / freezing point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

melting point/freezing point

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: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Estimates the melting point of chemicals using an atom/fragment contribution method.

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

Melting / freezing pt.:

18.91 °C

MPBPVP (v1.43) Program Results:

Experimental Database Structure Match: no data

 

SMILES : CC(CC)(OO)OO

CHEM  : MEKP Monomer

MOL FOR: C4 H10 O4

MOL WT : 122.12

 

Boiling Point: 191.43 deg C (Adapted Stein and Brown Method)

 

Melting Point:  81.30 deg C (Adapted Joback Method)

Melting Point:  -1.89 deg C (Gold and Ogle Method)

Mean Melt Pt :  39.71 deg C (Joback; Gold,Ogle Methods)

Selected MP:  18.91 deg C (Weighted Value)

Conclusions:

Using MPBVP v1.43 the melting point of the test item was calculated to be 18.91 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.

Executive summary:

The melting point was calculated using MPBVP 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.

Reference 2

Endpoint:

melting point/freezing point

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: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Estimates the melting point of chemicals using an atom/fragment contribution method.

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

Melting / freezing pt.:

81.93 °C

Boiling Point: 282.84 deg C (Adapted Stein and Brown Method)

 

Melting Point: 173.26 deg C (Adapted Joback Method)

Melting Point:  51.49 deg C (Gold and Ogle Method)

Mean Melt Pt : 112.38 deg C (Joback; Gold,Ogle Methods)

Selected MP:  81.93 deg C (Weighted Value)

Conclusions:

Using MPBVP v1.43 the melting point of the test item was calculated to be 82 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.

Executive summary:

The melting point was calculated using MPBVP 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

Based on the data available for the compounds of methyl-ethylketone peroxide (only produced with stabilizers due to its reactivity), the melting point is in the range of -10 °C to 5.5°C.

Additional information

An experimental determination of freezing point described in the test guideline A.1 of 2008/440/EC was not applicable.

Methyl-ethylketone peroxide (in solvents) is a liquid at room temperature. Methyl-ethylketon peroxide in 2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) (=TXIB) and diacetone alcohol decompose before boiling. Self - Accerelating Decomposition Temperature (SADT) of the substance is 60 ° C according to UN-Recommendations on the Transport of Dangerous Goods - Manual of Tests and Criteria (UN-Test H.4).

 

The freezing point 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 freezing point of methyl-ethylketone peroxide (monomer) was estimated to be 18.91 °C. The estimated melting point of methyl-ethylketone peroxide (dimer) was 81.93 °C.

Methyl-ethylketone peroxide is produced in different solvents only, since 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 freezing point of TXIB was estimated to be < -10 °C (OECD SIDS 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, 1995). DMP was shown a freezing point between 5.5 and - 42 °C (dissmeniated datatset). The freezing point of diacetone alcohol was estimated to be < 54 °C (disseminated dataset).

 

Based on the data available for the compounds of methyl-ethylketone peroxide (only produced with stabilizers due to its reactivity), the melting point is in the range of -10 °C to 5.5 °C.