Ethyl palmitate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

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 the category approach.

Type of method:

other: READ-ACROSS

Key result

Temp.:

25 °C

Vapour pressure:

> 0.007 - < 0.013 Pa

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	Vapour pressure
Isopropyl myristate	110-27-0	C14	Isopropanol	270,46	Liquid	Experimental result: 0.01246 Pa at 25 °C
Isopropyl palmitate	142-91-6	C16	Isopropanol	298.51	Liquid	Experimental result: 0.00745 Pa at 25 °C
Ethyl linoleate	544-53-4	C18:2	ethanol	308,5	Liquid	no data
Ethyl oleate	111-62-6	C18:1	ethanol	310.52	Liquid	(Q)SAR: <0.001 Pa at 20 °C
Fatty acids, C16-18, butyl esters	85408-76-0	C16-18	Butanol	312.53 – 340.58	Paste	(Q)SAR: <0.001 Pa at 20 °C
Fatty acids, C16-18 and C18-unsatured, isobutyl esters	84988-79-4	C16-18, C18:1	Isobutanol	312.53 – 340.58	Liquid	(Q)SAR: <0.001 Pa at 20 °C
Isopropyl isostearate	68171-33-5	C18iso	Isopropanol	326.56	Liquid	(Q)SAR: <0.0001 Pa 20 °C

 

The physical-chemical properties of the category members are similar or follow a regular pattern over the category. Two members of the category, the isopropyl myristate(CAS 110 -27 -0) and the isopropyl palmitate (CAS 142 -91 -6) show experimental vapor pressures (at 25°C) of 0.0125 Pa and 0.00745 Pa, respectively. Since it is known that the vapor pressure decreases with the increase of the number of carbon, and taking into account the fact that the target substance, Ethyl Palmitate, with its 18 carbons is surrounded by the isopropyl myristate(17 carbons) and by the isopropyl palmitate (19 carbons), it can be anticipated that Ethyl Palmitate has a vapor pressure between 0.0125 Pa and 0.00745 Pa at 25°C. The mean of these 2 experimental values, which is 0.0099 Pa at 25°C represents the vapor pressure of Ethyl Palmitate. For the other members of the category, the vapor pressures are calculated with the SPARC online calculator v 4.5 and the calculated values decrease with the increase of the total number of carbon. They show low vapor pressures, < 0.001 Pa at 20°C.

Conclusions:

Two members of the category, the isopropyl myristate (CAS 110 -27 -0) and the isopropyl palmitate (CAS 142 -91 -6) show experimental vapor pressures (at 25°C) of 0.0125 Pa and 0.00745 Pa respectively. Since it is known that the vapor pressure decreases with the increase of the number of carbon, and taking into account the fact that the target substance, Ethyl Palmitate, with its 18 carbons is surrounded by the isopropyl myristate (17 carbons) and by the isopropyl palmitate (19 carbons), it can be anticipated that Ethyl Palmitate has a vapor pressure between 0.0125 Pa and 0.00745 Pa at 25°C.

Reference 2

Endpoint:

vapour pressure

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 Database EPISUITE

Principles of method if other than guideline:

No more details available, data from Database

Type of method:

other: Data from Database

Key result

Temp.:

25 °C

Vapour pressure:

0.003 Pa

Remarks on result:

other: value extrapolated

Conclusions:

The experimental vapor pressure of Ethyl Palmitate is 0.00312 Pa at 25 °C, extracted from EPISUITE database.

Reference 3

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

See "Any other information on materials and methods incl. tables"

Principles of method if other than guideline:

Calculation with use of SPARC online calculator v 4.5, self interaction physical process models for estimation of saturated vapour pressure.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Temp.:

25 °C

Vapour pressure:

0.007 Pa

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

The vapor pressure of Ethyl Palmitate is 0.00998 Pa at 25°C.

Key value for chemical safety assessment

Vapour pressure:

0.01 Pa

at the temperature of:

25 °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

Summary of available studies on source substances for the vapor pressure determination.

Two of the category members, the Fatty acids C14 Isopropanol and  the Fatty acids C16 Isopropanol, whose composition surrounds the target substance, have been tested for their vapor pressure at 25°C. The following values 0.01246 Pa and 0.00745 Pa were obtained respectively. These two experimental values fulfill the decrease of the vapor pressure when the alkyl chain increases. So it is expected that the vapor pressure of "Ethyl palmitate" will be between these two values and it can be logically represented by 0.00998 Pa at 25°C, which is the mean of these two values.

For the other members of the categories with higher molecular weights the vapor pressures calculated with SPARC are all  < 0.001 Pa at 20°C

This value of 0.00998 Pa based on the category approach for the vapor pressure estimation of Ethyl Palmitate is in the same order of magnitude as the calculated value of 0.0075 Pa obtained with SPARC online calculator v 4.5, and as the experimental value of 0.00312 Pa at 25°C extracted from EPISUITE database.

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 vapor pressure obtained for the category members, it can be deduced that the target substance Ethyl Palmitate has a vapor pressure of 0.00998 Pa at 25°C. This estimated vapor pressure was supported by the vapor pressure calculated with SPARC and by an experimental value extracted from the EPISUITE database which are all in the same order of magnitude. The value of 0.00998 Pa at 25°C is selected as the representative vapor pressure of "Ethyl palmitate" taking into account the category approach and using the weight of evidence analysis of the available results.