Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The vapour pressure is based on values calculated from the estimated values of boiling and melting point or on measured values from data bases in QSAR Toolbox.

Justification for type of information:

1. SOFTWARE: OECD QSAR TOOLBOX
2. MODEL (incl. version number): MPBPWIN (v1.43)
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure
- Defined domain of applicability: Undefined

Principles of method if other than guideline:

Vapor pressure based on estimated melting and boiling points.

GLP compliance:

no

Type of method:

other: Modified Grain Method

Temp.:

25 °C

Vapour pressure:

>= 0 - <= 0.113 Pa

Remarks on result:

other: Since the substance is an UVCB containing various different organic molecules, the vapor pressure covers a range of values.

Vapour pressures of the C12-C14 lactates estimated using the modified Grain method:

CAS	NAME	Molecular formula	VP in Pa	T (°C)
6283-92-7	dodecyl lactate	C15H30O3	0.000589	25
1323-03-1	tetradecyl lactate	C17H34O3	8.13E-05	25

Values for vapour pressure of the C12 and C14 alcohols available from the databases in QSAR Toolbox/SIDS:

CAS	NAME	Molecular formula	VP in Pa	T (°C)
112-53-8	1-dodecanol;dodecanol, 1-dodecyl alcohol	C12H26O	0.113057	25
112-72-1	myristyl alcohol; tetradecanol;	C14H30O	0.014665	25

Conclusions:

The actual value for vapor pressure the main constituents is below 1 Pa. Hence, the test material can be considered as non- or slightly volatile.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The vapour pressure is calculated from the estimated values of boiling and melting point (QSAR Toolbox).

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Vapor pressure based on estimated melting and boiling points.

GLP compliance:

no

Type of method:

other: Modified Grain Method

Temp.:

25 °C

Vapour pressure:

0.001 Pa

------------------------------------------------------------------

Propanoic acid 2-hydroxydodecyl ester

Molecular formula: C3O2 -C12

CAS# 6283-92-7.

MPBPWIN (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : O=C(OCCCCCCCCCCCC)C(O)C

MOL FOR: C15 H30 O3

MOL WT : 258.40

------------------------ SUMMARY MPBPWIN v1.43 --------------------

 

Boiling Point: 334.91 deg C (Adapted Stein and Brown Method)

 

Melting Point:  73.80 deg C (Adapted Joback Method)

Melting Point:  81.89 deg C (Gold and Ogle Method)

Mean Melt Pt :  77.84 deg C (Joback; Gold,Ogle Methods)

 Selected MP:  77.84 deg C (Mean Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 334.91 deg C (estimated))

 (Using MP: 77.84 deg C (estimated))

   VP: 2.19E-006 mm Hg (Antoine Method)

     : 0.000292 Pa (Antoine Method)

   VP: 4.42E-006 mm Hg (Modified Grain Method)

     : 0.00059 Pa (Modified Grain Method)

   VP: 0.000176 mm Hg (Mackay Method)

     : 0.0235 Pa (Mackay Method)

 Selected VP: 4.42E-006 mm Hg (Modified Grain Method)

            : 0.00059 Pa (Modified Grain Method)

 Subcooled liquid VP: 1.41E-005 mm Hg (25 deg C, Mod-Grain method)

                    : 0.00187 Pa (25 deg C, Mod-Grain method)

Conclusions:

Although the reliability of this estimated values is limited due to the fact that the estimated data for melting is higher than what is actually observed, it indicates that the actual value for vapor pressure is well below 1 Pa. Hence, the test material can be considered as non- or slightly volatile.

Description of key information

The substance is identified as a UVCB with different alkyl lactates and alcohols consisting of C12 to C16 chains. The vapour pressures of the alkyl lactates are below 0.001 Pa, whereas the vapour pressures of the alcohols are at or below 0.1 Pa.  

Key value for chemical safety assessment

Vapour pressure:

0.1 Pa

at the temperature of:

25 °C