Decan-4-olide

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

Study period:

run on 2011-11-23

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 limited documentation / justification

Remarks:

The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance investigated is fully characterised towards the applicability domain, and the result is supported by consistency of boiling point estimated by the model with available experimental result.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Temp.:

25 °C

Vapour pressure:

0.683 Pa

Remarks on result:

other: estimated value with default BP = 281.72°C estimated by the model

Temp.:

25 °C

Vapour pressure:

0.575 Pa

Remarks on result:

other: refined value with experimental BP = 285°C

All fragments are within the list of descriptors and coefficients used by the MPBPWIN program.

The model shows good prediction for the boiling point, compared to the available experimental value (please refer to point 4.3).

As both properties (BP and VP) are inter-related, no major error is anticipated for the vapour pressure.

The selected VP (by the model) was the modified Grain method.

Conclusions:

Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 500 Pa).

Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite. Default BP value calculated by the model for purpose of VP equation was found to be very consistent with the available experimental data, therefore good prediction is anticipated. The refined result of 0.575 Pa at 25°C is retained.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

run on 2011-11-24

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification

Remarks:

The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements. No documentation is available in the on-line calculator with regard to validation parameters according to OECD principles, therefore validity cannot be assigned. The result is nevertheless supported by consistency of boiling point estimated by the model with available experimental result.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Temp.:

25 °C

Vapour pressure:

1.49 Pa

Estimated Boiling Point = 274.3°C

Heat of vaporisation = 17.33 kcal/mol (= 73 kJ/mol)

The model shows quite good prediction for the boiling point, compared to the available experimental value (285°C; please refer to point 4.3).

As both properties (BP and VP) are inter-related, no major error is anticipated for the vapour pressure.

Conclusions:

Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 500 Pa).

Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model SPARC. Boiling Point was also calculated by the model for comparison with the available experimental data, and was found to be consistent. Therefore good prediction is anticipated for the estimated VP of 1.49 Pa at 25°C.

Reference 3

Endpoint:

vapour pressure

Type of information:

migrated information: read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

This publication provides no experimental data nor results on vapour pressure measurements performed to determine the enthalpy of vaporization. Therefore, thermodynamic values can only be used for reverse calculation, and validity cannot be assigned. Read-across is justified as data are available for three analogues with increasing carbon chain length.

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

The enthalpies of vaporization were determined by the transfer method.

Temp.:

25 °C

Vapour pressure:

0.083 Pa

Remarks on result:

other: calculated from extrapolated heat of vaporization

Compound	delta Hm at 298.15 K (kJ/mol)
gamma-pentanolactone	53.9
gamma-hexanolactone	57.2
gamma-heptanolactone	(61.6)
gamma-octanolactone	(65.9)
gamma-nonanolactone	70.3
gamma-decanolactone	(74.6)

The set of experimental data reported for the three lactones tested can be used to calculate the methylene group increment: ca 4.4 kJ/mol for the molar enthalpy of vaporization at 298.15 K. Values in parentheses in the above table were so calculated.

The vapour pressure Psat can be calculated according to the Clapeyron equation:

ln (Psat/P0) = (M*Lv/R)*(1/T0 - 1/T)

where:

T0 : boiling temperature, in K, at P0 (default P0 = Patm = 101325 Pa)

M: molar weight, in kg/mol

Lv: Latent heat of vaporization, in J/kg

T: temperature of Psat, in K

Note: M*Lv = delta Hm, in J/mol

Psat of the substance was calculated considering Hm above, and the experimental boiling point of 285°C (please refer to point 4.3).

Conclusions:

Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 500 Pa).

Executive summary:

This publication refers to measurement of thermodynamic properties of three lactones. From the enthalpy of vaporisation extrapolated, based on carbon number increment, to the present substance, a vapour pressure of 0.083 Pa at 25°C was calculated according to the Clapeyron equation.

Description of key information

Average of calculated values and extrapolation from aanalogues.

Low volatility.

Key value for chemical safety assessment

Vapour pressure:

0.72 Pa

at the temperature of:

25 °C

Additional information

No experimental study is available on the substance. Therefore, the vapour pressure was estimated using two QSAR models, and a publication relating to enthalpy of vaporization. Despite reliability could not always be assigned, results were found to be consistent, respectively 0.575, 1.49 and 0.083 Pa at 25°C, supporting the weight of evidence for low volatility. The mean result is retained as key value for purpose of CSA.