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Boiling point

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Endpoint:
boiling 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:
EU Method A.2 (Boiling Temperature)
Principles of method if other than guideline:
A Pre-test following Siwoloboff was performed on the test material.
The test substance was filled into a sample tube containing a capillary tube in such a manner that the sealed part of the capillary was lying below the surface of the test sub-stance and then set into the aluminium block. The block was heated with a quick heating rate. Heating was performed with a gas burner. All observations were observed.
GLP compliance:
no
Type of method:
differential scanning calorimetry
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.
Name β-Alanine, N-coco alkyl derivs.
Batch no. LAB PREPARATION
Appearance Yellow Liquid
CAS No. 84812-94-2
Molecular formula H25C12NHCH2CH2COOH
Production date 01. Dec. 2017
Expiry date 01. Dec. 2022
Storage Room Temperature (20 ± 5 °C)
Key result
Boiling pt.:
>= 145.37 - <= 270.35 °C
Atm. press.:
1 013 hPa
Decomposition:
no

The Pre-test following Siwoloboff just showed bubbles rising through the liquid to a value of around 160C. When the heating was turned off, the test substance was visually like the original test substance.

Four DSC measurements were performed.

In the first and second measurements one flat and broad endothermic peak was detected.

In the third and fourth measurements one flat and broad endothermic peak was detected again, also with a further flat and broad endothermic peak.

Conclusions:
The determination of the boiling point of β -Alanine, N-coco alkyl derivs was performed via DSC (differential scanning calorimetry).
Two events were detected.Both events are endothermic.
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
The results of the determination in ranges should be stated under these circumstances as followed:
42.91 °C (316.06 K) to 147.35 °C (420.50 K) - this peak is likely to be due to the boil off of residual water and glycol in the UVCB substance.
145.37 °C (368.16 K) to 270.35 °C (424.96 K) as boiling range for the UVCB.
This information reflects the way the UVCB substance behaves as a whole when subjected to the BP testing.
Endpoint:
boiling 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
Boiling pt.:
498.85 °C
Remarks on result:
other: QSAR prediction
Conclusions:
EpiSuite (MPBPWIN v1.43) estimates boiling point as 498.85 °C.
Executive summary:

EpiSuite (MPBPWIN v1.43) estimates boiling point as 498.85 °C.

Description of key information

The determination of the boiling point of β -Alanine, N-coco alkyl derivs was performed via DSC (differential scanning calorimetry).

Two events were detected. Both events are endothermic.

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

The results of the determination in ranges should be stated under these circumstances as followed:

42.91 °C (316.06 K) to 147.35 °C (420.50 K)  - this peak is likely to be due to the boil off of residual water and glycol in the UVCB substance.

145.37 °C (368.16 K) to 270.35 °C (424.96 K) as boiling range for the UVCB.

This information reflects the way the UVCB substance behaves as a whole when subjected to the BP testing.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
145 °C

Additional information

EpiSuite (MPBPWIN v1.43) predicts a boiling point of ~499°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. Therefore, the DSC analysis is more reflective of the actual nature of the UVCB material as manufactured and placed on the market.