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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
not applicable
Principles of method if other than guideline:
no data
Temp.:
25 °C
Vapour pressure:
ca. 14.8 Pa
Remarks on result:
other:
Remarks:
experimental data

original data = 0.111 mm Hg

Conclusions:
Vapour pressure of Terpinyl acetate is predicted to be 3.64 Pa @25°C with a 95% confidence limits of 1.62 Pa to 8.18 Pa.
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapor pressure value of 0.111 mm Hg at 25°C is cited for linalyl acetate.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data.
Temp.:
25 °C
Vapour pressure:
21.3 Pa
Remarks on result:
other: experimental

original data = 0.16 mm Hg

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapor pressure value of 0.16 mm Hg at 25°C is cited for linalool.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2016-12-28
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction:
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. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation:C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
Temp.:
25 °C
Vapour pressure:
3.02 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.0226mm Hg)
Temp.:
25 °C
Vapour pressure:
3.05 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.0229 mm Hg)
Temp.:
25 °C
Vapour pressure:
3.04 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.0228 mm Hg)

The Molecular Weight of the test substance (204.36) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)

In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.

Conclusions:
The Vapour Pressure for the test substance is estimated to be ca 3.04 Pa at 25°C
Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.

Description of key information

Major components of the substance (more than 78% of the composition) ranging between 3.04 and 21.3 Pa at 25°C (literature and QSAR).

Key value for chemical safety assessment

Additional information

No study was conducted on the oil itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but three of them represent more than 78% of that mixture.

In a Weight of Evidence approach, data on constituents were gathered (literature data or QSAR estimations).

Literature provided data for two major components:

- linalol VP ca 21.3 Pa at 25°C,

- linalyl acetate VP ca 14.8 Pa at 25°C.

For the third major component, no literature data were available, so the dataset was completed with a valid QSAR estimation (at 25°C):

- Germacrene D VP ca 3.04 Pa at 25°C.

As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted VP nor worst-case).