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Diss Factsheets

Physical & Chemical properties

Vapour pressure

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
October 2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
applicability domain not clearly defined
Qualifier:
no guideline available
Principles of method if other than guideline:
QSAR MPBPVP
GLP compliance:
no
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: melting point set at 37 ˚C
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Melting point set at 47 ˚C

MPBPVP (v1.43) Program Results:


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


Experimental Database Structure Match:  no data


 


SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC


CHEM   : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.


MOL FOR: C34 H64 O2


MOL WT : 504.89


------------------------ SUMMARY MPBPWIN v1.44 --------------------


Vapor Pressure Estimations (25 deg C):


(Using BP: 570.37 deg C (estimated))


(Using MP: 37.00 deg C (user entered)) 


VP:  2.48E-013 mm Hg (Antoine Method); 3.31E-011 Pa  (Antoine Method)


VP:  3.39E-010 mm Hg (Modified Grain Method); 4.52E-008 Pa  (Modified Grain Method)


VP:  7.07E-010 mm Hg (Mackay Method); 9.42E-008 Pa  (Mackay Method)


Selected VP:  3.39E-010 mm Hg (Modified Grain Method); 4.52E-008 Pa (Modified Grain Method)


Subcooled liquid VP:  4.34E-010 mm Hg (25 deg C, Mod-Grain method);  5.79E-008 Pa  (25 deg C, Mod-Grain method)


 


 


Vapor Pressure Estimations (25 deg C):


(Using BP: 570.37 deg C (estimated))


(Using MP: 47.00 deg C (user entered))


VP:  2E-013 mm Hg (Antoine Method); 2.67E-011 Pa  (Antoine Method)


VP:  2.73E-010 mm Hg (Modified Grain Method); 3.65E-008 Pa  (Modified Grain Method)


VP:  5.63E-010 mm Hg (Mackay Method); 7.5E-008 Pa  (Mackay Method)


Selected VP:  2.73E-010 mm Hg (Modified Grain Method); 3.65E-008 Pa (Modified Grain Method)


Subcooled liquid VP:  4.34E-010 mm Hg (25 deg C, Mod-Grain method); 5.79E-008 Pa  (25 deg C, Mod-Grain method)

Conclusions:
The vapour pressure for a representative structure of the substance is between 3.65E-08 and 4.52E-08 Pa

Description of key information

The vapour pressure for a representative structure of the substance (CAS 98246-87-8)is between 3.65E-08 and 4.52E-08 Pa

Key value for chemical safety assessment

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

Additional information

The vapour pressure is calculated to be very low.