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Vapour pressure

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Reference
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:

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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

Available QSAR data give a value of < 0.001 PA for dodecyl lactate and ca. 0.1 Pa for dodecanol. The key value is therefore set at 0.01 Pa at 25 °C.

Key value for chemical safety assessment

Vapour pressure:
0.01 Pa
at the temperature of:
25 °C

Additional information