Ethyl decanoate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

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

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Read-across category

Justification for type of information:

See "Assessment reports" section 13 or "Categories" section for the justification and rationale document for category approach.

Key result

Temp.:

20 °C

Vapour pressure:

>= 1.8 Pa

Table1 :Results from available key studies on source substances of the category

Common name	CAS	Vapour pressure
Ethyl decanoate	110-38-3	No data
Ethyl undecylenate	692-86-4	(Q)SAR: 0.73 Pa at 20°C
Isopropyl laurate	10233-13-3	Experimental result: 1.8 Pa at 20 °C
Octyl octanoate	2306-88-9	(Q)SAR: <0.0152 Pa at 20 °C
Isopropyl myristate	110-27-0	Experimental result: 0.01246 Pa at 25 °C
Dodecanoic hexyl ester	34316-64-8	(Q)SAR: 0.00133 Pa at 20 °C
Ethyl linoleate	544-53-4	no data
Ethyl oleate	111-62-6	(Q)SAR : 1.73E-4 Pa at 20°C
2-ethylhexyl laurate	20292-08-4	(Q)SAR: 0.000217 Pa at 20°C
Fatty acids, coco, 2-ethylhexyl esters	92044-87-6	Experimental result: 0.0059 Pa at 20 °C

 

The physical-chemical properties of the category members are similar or follow a regular pattern over the category. Three members of the category, isopropyl laurate (CAS 10233-13-3), isopropyl myristate(CAS 110-27-0) and Fatty coco, 2-ethylhexyl (CAS 92044-87-6) have been tested and their vapour pressures are 1.8 Pa at 20°C, 0.01246Pa at 25°C and 0.0059 Pa at 20°C respectively. For the other members of the category, the vapour pressures have been calculated by QSARs with the SPARC online calculator v 4.5 and  like for the experimental values it was observed that the vapour pressure decreases regularly when the number of carbons increases. The calculated vapor pressures are between 0.73 Pa at 20°C for Ethyl undecylenate (CAS 692-86-4) to 0.000217 Pa at 20°C for 2-ethylhexyl laurate (CAS 20292-08-4).

Since the target substance has the minimal molecular weight with the lowest carbon number, it can be anticipated based on the experimental values of source substances, that its vapour pressure should be ≥ 1.8 Pa at 20°C, which is the highest value obtained inside the category.

Taking into account the calculated values obtained with SPARC on the source substances (see below), an exponential relationship can be established between the molecular weight of the category members and the calculated vapour pressure Y = 3E+7 * EXP(-0.083 X ) with R2 = 0.9966

Taking into account the MW = 200.32 for ethyl caprate, the vapor pressure is equal to 1.8 Pa on the basis of the above equation.

CAS        MW       SPARC vP

692-86-4        212.33       0.73

2306-88-9       256.42       0.0152

34316-64-8     284.49       0.00133

111-62-6       310.52       0.000173

20292-08-4     312.53       0.000217

This vapour pressure of 1.8 Pa for Ethyl decanoate, estimated from the calculated vapor pressures of category members with SPARC is in conformity with the estimated vapour pressure of Ethyl decanoate deduced from the experimental data on some source substances which is ≥ 1.8 Pa.

 

Conclusions:

Since it is known that the vapor pressure decreases with the increase of carbon number, and taking into account the fact that the target substance, Ethyl decanoate, has the minimal molecular weight with the lowest carbon number, it can be anticipated that its vapour pressure should be ≥ 1.8 Pa at 20°C which is the highest value obtained inside the category.

Description of key information

The vapour pressure of Ethyl decanoate was defined as ≥ 1.8 Pa at 20°C.

Key value for chemical safety assessment

Vapour pressure:

1.8 Pa

at the temperature of:

20 °C

Additional information

Justification and rationale of the category approach for Ethyl Caprate

This category group covers fatty acid chains linked to alcohols via an ester function. It includes mono-constituent substances and UVCB substances with varying fatty acid chain lengths from C8 to C18-unsaturated and alcohol types (including ethanol, isopropanol, octanol, hexanol and 2-ethylhexanol). This category group was made in order to provide sufficient information for physico-chemical, environmental, ecotoxicological and toxicological characterization of ethyl decanoate (CAS 110-38-3). Some data on the target substance of the category are available.

This category includes:

-       Target substance:

o       Ethyl decanoate (CAS 110-38-3)

-       Source substances:

o       Ethyl undecylenate (CAS 692-86-4)

o       Isopropyl laurate (CAS 10233-13-3)

o       Octyl octanoate (CAS 2306-88-9)

o       Isopropyl myristate (CAS 110-27-0)

o       Dodecanoic hexyl ester (CAS 34316-64-8)

o       Ethyl linoleate (CAS 544-35-4)

o       Ethyl oleate (CAS 111-62-6)

o       2-Ethylhexyl laurate (CAS 20292-08-4)

o       Fatty acids, coco, 2-ethylhexyl esters (CAS 92044-87-6)

Summary of available information on the vapour pressure

Three members of the category, isopropyl laurate (CAS 10233-13-3), isopropyl myristate(CAS 110-27-0) and Fatty coco, 2-ethylhexyl (CAS 92044-87-6) have been tested, and their vapour pressures are 1.8 Pa at 20°C, 0.01246Pa at 25°C and 0.0059 Pa at 20°C respectively. For the other members of the category, the vapour pressures have been calculated by QSARs with the SPARC online calculator v 4.5 and  like for the experimental values it was observed that the vapour pressure decreases regularly when the number of carbons increases. The calculated vapor pressures are between 0.73 Pa at 20°C for Ethyl undecylenate (CAS 692-86-4) to 0.000217 Pa at 20°C for 2 -ethylhexyl laurate (CAS 20292-08-4).

Since the target substance has the minimal molecular weight with the lowest carbon number, it can be anticipated based on the experimental values of source substances, that its vapour pressure should be ≥ 1.8 Pa at 20°C, which is the highest value obtained inside the category.

Taking into account the calculated values obtained with SPARC on the source substances, an exponential relationship was established between the molecular weight of the category members and the calculated vapour pressure Y = 3E+7 * EXP(-0.083 X ) with R2 = 0.9966.

On the basis of the MW = 200.32 for ethyl caprate, the vapor pressure is equal to 1.8 Pa calculated with the above equation.

Conclusions

According to the Regulation (EC) NO. 1907/2006, Annex XI, 1.5, a Read-Across Category for " Medium Chain Fatty Acid (from C8 to C18 unsat.) and alcohol esters (from C2 to C8) was performed in order to provide information on Ethyl Caprate.

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.

The estimated vapour pressure of Ethyl caprate, deduced from the experimental data on some source substances, which is ≥ 1.8 Pa, was confirmed by the equation established between the calculated (SPARC) vapour pressures of the source substances and their molecular weigths. This rlation gives a calculated vapour pressure of 1.8 Pa for ethyl caprate.