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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
key study
Study period:
17 July 1997
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study without detailed documentation
Remarks:
The study was conducted according to an internationally recognised method. The validation applies with some restrictions due to the lack of raw data, limited information on the identitfy of the substance and vapour pressure at 20°C obtained by extrapolation.
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Version / remarks:
1981
Deviations:
not specified
GLP compliance:
not specified
Type of method:
dynamic method
Key result
Test no.:
#1
Temp.:
20 °C
Vapour pressure:
13 179 Pa
Remarks on result:
other: extrapolated

After regression, the following parameter are deduced:

P(T) = 10exp{A-[B/(t+C)]} (mmHg);

P(T) = 10exp{ (A + 0.1249030) - [B/(t+C)]} (mbar);

With:

A=8.0353; B=2260.067; C=230.000; T = température en °C

Boiling point (°C)

Flash point (°C)

Pressure at 20 °C (Pa)

Lower flammable limit (LFL) (% v/v)

Upper flammable limit (UFL) (% v/v)

Minimum Oxygen Concentration (MOC) (% v/v)

208.5 (extrapolated)

83 (extrapolated)

13.179 (extrapolated)

0.84 (calculated)

5.35 (calculated)

11.34 (calculated)

Conclusions:
The vapor pressure of the test substance has been determined to be 13.179 Pa at 20 °C.
Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), << 500 Pa).
Executive summary:

The vapour pressure of the test substance was measured according to OECD 104 guideline using a dynamic method (ebulliometer) .

Measurements were performed by determining the boiling temperature of the test item at various specified pressures.

Then, the vapour pressure at 20°C was extrapolated from the measured values using non-linear Antoine's equation.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
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 for cross-reference:
reference to other study
Qualifier:
equivalent or similar to guideline
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

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, corresponding to 14.8 Pa

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
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 for cross-reference:
reference to other study
Principles of method if other than guideline:
No data.
Temp.:
25 °C
Vapour pressure:
6.69 Pa
Remarks on result:
other: experimental

original data = 0.0502 mm Hg at 25°C

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapor pressure value of 0.0502 mm Hg at 25°C is cited for borneol.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
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 for cross-reference:
reference to other study
Principles of method if other than guideline:
No data.
Temp.:
25 °C
Vapour pressure:
253 Pa
Remarks on result:
other: experimental

original data = 1.90 mm Hg

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapor pressure value of 1.90 mm Hg at 25°C is cited for cineole, corresponding to 253 Pa.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Temp.:
25 °C
Vapour pressure:
0.013 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.000101 mm Hg) using BP: 299.83°C (estimated)
Temp.:
25 °C
Vapour pressure:
0.018 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.000136 mm Hg)
Temp.:
25 °C
Vapour pressure:
0.018 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Method (0.000136 mm Hg)

The Molecular Weight of the test substance (222.37) 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 0.0182 Pa at 25°C
Executive summary:

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

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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: O=C/2Oc1cc(OC)ccc1\C=C\2
Temp.:
25 °C
Vapour pressure:
0.021 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.000157 mm Hg) using BP: 319.93°C (estimated) and MP: 72.46°C (estimated)
Temp.:
25 °C
Vapour pressure:
0.032 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.00024 mm Hg)
Temp.:
25 °C
Vapour pressure:
0.032 Pa
Remarks on result:
other:
Remarks:
Selected value: modified Grain Method) (0.00024 mm Hg)

The Molecular Weight of the test substance (176.17) 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 0.032 Pa at 25°C
Executive summary:

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

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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: CC1=CCC(CC1)(C(C)C)O
Temp.:
25 °C
Vapour pressure:
6.24 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.0468 mm Hg) using BP: 209.00°C (exp database)
Temp.:
25 °C
Vapour pressure:
5.15 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.0386 mm Hg)
Temp.:
25 °C
Vapour pressure:
5.7 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine and Grain Methods (0.0427 mm Hg)

The Molecular Weight of the test substance (154.25) 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 5.7 Pa at 25°C
Executive summary:

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

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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: CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C
Temp.:
25 °C
Vapour pressure:
0.009 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.0000653 mm Hg) using BP: 292.61°C (estimated) and MP: 69.58°C (estimated)
Temp.:
25 °C
Vapour pressure:
0.011 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.0000824 mm Hg)
Temp.:
25 °C
Vapour pressure:
0.011 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Methods (0.0000824 mm Hg)

The Molecular Weight of the test substance (222.37) 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 0.011 Pa at 25°C
Executive summary:

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

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
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 for cross-reference:
reference to other study
Principles of method if other than guideline:
No data.
Temp.:
25 °C
Vapour pressure:
87 Pa
Remarks on result:
other: experimental

original data = 0.65 mm Hg at 25°C

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapor pressure value of 0.65 mm Hg at 25°C is cited for camphor.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
supporting study
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 for cross-reference:
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, corresponding to 21.3 Pa.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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: CC1=CCCC(=C)C2CC(C2CC1)(C)C
Temp.:
25 °C
Vapour pressure:
4.19 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.0314 mm Hg) using BP: 256.80°C (estimated)
Temp.:
25 °C
Vapour pressure:
4.12 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.0309 mm Hg)
Temp.:
25 °C
Vapour pressure:
4.16 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine and Grain Methods (0.0312 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 4.16 Pa at 25°C
Executive summary:

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

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-07-11
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 for cross-reference:
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=CC=C2C(=C1)C=CC(=O)O2
Temp.:
25 °C
Vapour pressure:
0.067 Pa
Remarks on result:
other:
Remarks:
Antoine Method (0.000505 mm Hg) using BP: 301.70°C (exp database) and MP: 71.00°C (exp database)
Temp.:
25 °C
Vapour pressure:
0.088 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.000657 mm Hg)
Temp.:
25 °C
Vapour pressure:
0.088 Pa
Remarks on result:
other:
Remarks:
Selected value: modified Grain Method) (0.000657 mm Hg)

The Molecular Weight of the test substance (146.15) 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 0.0876 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

The vapor pressure of the test substance has been determined to be 13.179 Pa at 20 °C.

Low volatility

Key value for chemical safety assessment

Vapour pressure:
13.179 Pa
at the temperature of:
20 °C

Additional information

An experimental study, conducted according to a recognized OCDE/EC method is available. Despite restrictions due to lack of information and extrapolation, It is considered as a key study.

Note that the result should be used with caution.

Indeed, the test item is a natural complex substance (NCS). It is a mixture of several constituents, which have different volatilities. The vapour Pressure of such complex substance can be impacted by the most volatile compounds, the composition and by the interactions between the constituents of the mixture.

Data on known constituents were gathered (literature data and QSAR estimations). They vary between 0.011 Pa (T-cadinol, MPBPWIN v1.43) and 253 Pa (1,8 -cineol, literature data).

We have considered that the experimental determination of the vapour pressure of the substance takes into account the part of the unknown composition and the interactions between constituents. However variations of the composition of the substance are possible, which can have an impact on the vapour pressure of the UVCB substance.