β-Alanine, N-coco alkyl derivs.

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:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

See EpiSuite report (attached).

Qualifier:

no guideline required

Principles of method if other than guideline:

EPI (Estimation Programs Interface) Suite estimates a range of physicochemical properties, environmental fate parameters and ecotoxicity. It has been developed by the US EPA in collaboration with Syracuse Research Corporation (SRC) and is used widely by governmental and industry organisations to support the assessment of new and existing industrial chemicals.

GLP compliance:

no

Type of method:

other: QSAR prediction

Melting / freezing pt.:

306.78 °C

Remarks on result:

other: QSAR prediction

Conclusions:

EpiSuite (MPBPWIN v1.43) predicts melting point of 306.78 °C.

Executive summary:

EpiSuite (MPBPWIN v1.43) predicts melting point of 306.78 °C.

Reference 2

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

GLP compliance:

no

Type of method:

method to determine freezing temperature

Specific details on test material used for the study:

Material tested was a liquid as supplied by the manufacturer and would have contained some residual water and glycol from the manufacturing process. These excess solvents cannot successfully be removed without affecting the nature of the material in view of the temperatures needed to strip off the glycol.

Key result

Melting / freezing pt.:

< -20 °C

Atm. press.:

1 013 hPa

Decomposition:

no

After evaluation the following values were recorded: Values Pre-Test

Room Temperature - Orange-yellow clear viscous liquid

At 4.8°C - Solid, but piercable, like jelly

At -20.3°C -Solid, but piercable, like wax

At -80°C - Solid, like ice

Conclusions:

In a pre-test, the test substance -Alanine, N-coco alkyl derivs was still unfrozen at – 20 °C.
At -80 °C the test substance was frozen. According to REGULATION (EC) No 1907/2006 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL, Annex VII, dated 18. December 2006 (and further amendments) by Commission Regulation the determination of the melting / freezing point does not need to be conducted below a lower limit of - 20 °C.
Therefore, no additional test was conducted and the freezing point is stated as: < - 20 °C (< 253.15 K).
This information reflects the way the UVCB substance behaves as a whole when subjected to the Mp / FP testing. The substance is a solid in the pure state but is supplied as a liquid, contaiing some water and glycol. Because of the difficulty in removing the residual process water and glycol, the substance is not normally isolated and is manufactured and supplied as a UVCB liquid.

Description of key information

EpiSuite (MPBPWIN v1.43) predicts melting point of 306.78 °C. This value is based on using the SMILES notation, (CCCCCCCCCCCNC(C)C(=O)O), for the single substance β-Alanine, N-coco alkyl derivatives, C14 H29 N1 O2, which if isolated would be a solid substance.

The actual substance being registered is a complex UVCB substance with a large number of components including liquids such as glycol and water, which cannot be removed successfully to reveal a solid UVCB material

In a pre-test, the test substance as supplied under the name -Alanine, N-coco alkyl derivs was still unfrozen at – 20 °C.

At -80 °C the test substance was frozen. According to REGULATION (EC) No 1907/2006 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL, Annex VII, dated 18. December 2006 (and further amendments) by Commission Regulation the determination of the melting / freezing point does not need to be conducted below a lower limit of - 20 °C.

Therefore, no additional test was conducted and the freezing point is stated as: < - 20 °C (< 253.15 K).

This information reflects the way the UVCB substance behaves as a whole when subjected to the MP / FP testing. The substance is a solid in the pure state but is supplied as a liquid, containing some water and glycol. Because of the difficulty in removing the residual process water and glycol, the substance is not normally isolated and is manufactured and supplied as a UVCB liquid. Therefore, the test data for the material as manufactured as supplied is quoted here as being more representative of the UVCB material as a whole.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

-20 °C