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Vapour pressure

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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.
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

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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

Additional information