Propylene didecanoate

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE EpiSuite version 4.1

2. MODEL (incl. version number) MPBPWIN Version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

The modified Grain method, Lyman WJ (1985) Environmental Exposure from Chemicals. Volume 1; Chapter 2, is applicable liquids, solids and gases. It is considered to be the best all round method currently available in the model:
The modified grain method equations are:
ln P(l) = KFln(RTb)/ΔZb[1- (((3-2Tp)^m)/Tp) – (2m(3 -2Tp)^m-1]lnTp]
Where: P(l) = Liquid vapour pressure (atm.)
KF = Structural factor
R = Gas constant (82.057 cm³ atm./mol K)
ΔZ = Compressibility factor (= 0.97)
Tb = normal boiling point (K)
T= Temperature (K)
Tp = T/Tb
m = 0.4133-0.2575Tp
The KF structure factors are available in Lyman W et al (1990) Handbook of Chemical Property Estimation Methods (Chapter 14). The variation of this parameter is related to the chemical class and is small (0.99-1.2), therefore large errors in its selection are unlikely.
 
Currently there is no universally accepted definition of model domain. However, the test material was within the molecular weight range of the model.

The estimation was based on a boiling point estimation of 397.81 °C as a definitive

5. APPLICABILITY DOMAIN
The model has no domain, however the test material is within the molecular weight range of the training set.

6. ADEQUACY OF THE RESULT
The test material is non-hazardous, no further risk assessment is required.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)

Deviations:

not applicable

Principles of method if other than guideline:

The vapour pressure was determined using the modified grain method via the MPBPWIN Version 1.43 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA) included in the OECD QSAR Toolbox Version 4.1.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Propylene didecanoate

EC Number:

258-814-9

EC Name:

Propylene didecanoate

Cas Number:

53824-77-4

Molecular formula:

C23H44O4

IUPAC Name:

1-(decanoyloxy)propan-2-yl decanoate

Test material form:

liquid

Specific details on test material used for the study:

SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.

Results and discussion

Vapour pressure

Key result

Temp.:

25 °C

Vapour pressure:

0 mm Hg

Applicant's summary and conclusion

Conclusions:

The vapour pressure of the material was estimated to be 8.02E-06 mmHg