Ethyl palmitate

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

secondary literature

Justification for type of information:

Data from EPISUITE database.

Guideline:

other: Only the boiling point value is reported in the database without information on the guideline followed.

Key result

Boiling pt.:

191 °C

Atm. press.:

13.3 hPa

Conclusions:

The experimental boiling point of Ethyl Palmitate is 191°C measured at 13.3 hPa and extracted from EPISUITE database.

Reference 2

Endpoint:

boiling point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Read-across category

Justification for type of information:

See attached document in section 0 "Categories" and section 13 "Assessment reports" for justification and rationale for category approach

Key result

Boiling pt.:

> 193 °C

Atm. press.:

26.7 hPa

Key result

Boiling pt.:

< 160 °C

Atm. press.:

2.7 hPa

Table 1: Results from key studies performed on the source substances of the category

Common name	CAS	Fatty acid chain length	Type of alcohol	MW	Appareance	BP
Isopropyl myristate	110-27-0	C14	Isopropanol	270,46	Liquid	Experimental result: 193 °C at 26.7 hPa
Isopropyl palmitate	142-91-6	C16	Isopropanol	298.51	Liquid	Experimental result: 160 °C at 2.7 hPa
Ethyl linoleate	544-53-4	C18:2	ethanol	308,5	Liquid	no data
Ethyl oleate	111-62-6	C18:1	ethanol	310.52	Liquid	Experimental result: 207°C at 17.3 hPa
Fatty acids, C16-18, butyl esters	85408-76-0	C16-18	Butanol	312.53 – 340.58	Paste	Trend analysis: >300 °C, decomposition probable
Fatty acids, C16-18 and C18-unsatured, isobutyl esters	84988-79-4	C16-18, C18:1	Isobutanol	312.53 – 340.58	Liquid	Trend analysis: >300 °C, decomposition probable
Isopropyl isostearate	68171-33-5	C18iso	Isopropanol	326.56	Liquid	Trend analysis: >300 °C, decomposition probable

 

The physico-chemical properties of the category members are similar or follow a regular pattern over the category. The boiling point is a property which shows positive correlation with the increase of molecular weight and chain length. The target substance Ethyl Palmitate (C16 / C2 alcohol) is surrounded by 2 category members with the alkyl chain C14 / C3 alcohol and the alkyl chain C16 / C3 alcohol, which have been tested for their boiling points at low pressure. The following values 193°C at 26.7hPa and 160°C at 2.7hPa were obtained respectively. So it can be expected that the boiling point of "Ethyl palmitate" will be > 193°C at 26.7hPa and < 160°C at 2.7hPa.

For the other members of the category with higher molecular weights,litterature data demonstrated that long chain fatty acids esters with a molecular weight > 300amu and a β-hydrogen in the alcohol chain (≥ 3 C) have a boiling point > 300 °C and decompose before boiling (Blake et al. (J. Chem. Eng. Data, 1961, 6, 87 -98)).

Conclusions:

The target substance Ethyl Palmitate (C16 / C2 alcohol) is surrounded by 2 category members with the alkyl chain C14 / C3 alcohol and the alkyl chain C16 / C3 alcohol, which have been tested for their boiling points at low pressure. The following values 193°C at 26.7hPa and 160°C at 2.7hPa were obtained respectively. So it can be expected that the boiling point of "Ethyl palmitate" will be > 193°C at 26.7hPa and < 160°C at 2.7hPa.

Description of key information

For the target substance, Ethyl Palmitate, the boiling point is 191 °C at 13.3 hPa and is considered >300°C at 101 hPa.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

300 °C

Additional information

Justification and rationale of the category approach for Ethyl palmitate

The category group covers alcohol linked to fatty acid chains unsatured and satured, via an ester function. This category includes mono-constituent chemicals and UVCB substances with varying acid chain lengths (from C14 to C18) and alcohol types (ethanol, isopropanol, butanol and isobutanol). This approach was performed in order to provide sufficient information for physicochemical, ecotoxicological and toxicological characterizations of the ethyl palmitate. Based on structural and physic-chemicals similarities, available experimental studies from source chemicals could be used for the target substance ethyl palmitate.

This category group includes:

-       Isopropyl myristate                                                 CAS 110-27-0

-       Isopropyl palmitate                                                 CAS 142-91-6

-       Ethyl linoleate                                                         CAS 544-35-4

-       Ethyl oleate                                                            CAS 111 -62-6

-       Fatty acids, C16 -18, butyl esters                          CAS 85408-76-0

-       Fatty acids, C16 -18 and C18-unsatured isobutyl esters              CAS 84988-79-4

-       Isopropyl isostearate                                                                     CAS 68171-33-5

-       Target substance : Ethyl palmitate                                                  CAS 628-97-7

In accordance with article 13 (1) of Regulation (EC) No. 1907.2006, “information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI are met. In particular for human toxicity, environmental fate and ecotoxicity, information shall be generated whenever possible by means other than vertebrate animal tests which includes the use of information from structurally related substances (grouping or read across)”. Therefore, the available experimental data were collected and evaluated according to Annex XI requirements.

Summary of available studies on source substances for the boiling point determination.

Two of the category members, the Fatty acids C14 Isopropanol esters, and the Fatty acids C16 Isopropanol esters, whose composition surrounds the target substance, have been tested for their boiling point at low pressure. The following values 193°C at 26.7 hPa and 160°C at 2.7 hPa were obtained respectively. So it can be expected that the boiling point of "Ethyl palmitate" will be between these two values.

Additionally litterature data demonstrated that long chain fatty acids esters with a molecular weight > 300 amu and a β-hydrogen in the alcohol chain (≥ 3 C) have a boiling point > 300 °C and decompose before boiling.

An experimental value extracted from EPISUITE database, 191 °C at 13.3 hPa, is consistent with the estimation based on the boiling points of the surrounding substances. This value of 191°C at 13.3 hPa is chosen as the representative boiling point of "Ethyl palmitate". The boiling point of ethyl palmitate at 101.3 hPa is considered >300°C.

Conclusion

According to the Regulation (EC) NO. 1907/2006, Annex XI, 1.5, a Read-Across Category for "Long Chain Fatty Acid (from C14 to C18) and short chain alcohol esters (from C2 to C4) " was performed in order to provide information on Ethyl Palmitate.

This category was based on common and shared properties as:

- common functional group,

- common precursors and the likelihood of common impurities resulting from common process of

manufacturing,

- chemically structurally similar breakdown products obtained via the same biological processes into

the organisms, and

- constant pattern in the changing of the potency of the properties across the category.

Based on the results obtained for the category members, it can be deduced that the target substance has a boiling point > 193 °C at 26.7 hPa and < 160°C at 2.7 hPa. This estimated boiling point was consistent by an experimental boiling point obtained on “Ethyl Palmitate" which is 191°C at 13.3 hPa. So taking into account the similarity of structures between the category members and using a weight of evidence approach based on the available results, the value of 191°C at 13,3 hPa was considered to be relevant for the target substance "Ethyl Palmitate", and the value of >300°C at 101.3 hPa.