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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The vapour pressure is calculated from the estimated values of boiling and melting point.
Justification for type of information:
QSAR prediction with MPBPWIN (v1.43) in QSAR Toolbox
1. SOFTWARE
EPI (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Although the reliability of this estimated values is limited due to the fact that the estimated data for melting is higher than what is actually observed, it indicates that the actual value for vapor pressure is well below 1 Pa. Hence, the test material can be considered as non- or slightly volatile.
Principles of method if other than guideline:
Vapor pressure based on estimated melting and boiling points.
GLP compliance:
no
Type of method:
other: Modified Grain Method
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Modified Grain Method

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Propanoic acid, 2-hydroxy-, tetradecyl ester

Molecular formula: C17 H34 O3

CAS# 1323-03-1.

Vapor Pressure Estimations (25 deg C):

 (Using BP: 358.49 deg C (estimated))

 (Using MP: 96.00 deg C (estimated))

   VP: 2.12E-007 mm Hg (Antoine Method)

     : 2.83E-005 Pa (Antoine Method)

   VP: 6.1E-007 mm Hg (Modified Grain Method)

     : 8.14E-005 Pa (Modified Grain Method)

   VP: 3.29E-005 mm Hg (Mackay Method)

     : 0.00438 Pa (Mackay Method)

------------------------------------------------------------------

Selected VP: 6.1E-007 mm Hg (Modified Grain Method)

            : 8.14E-005 Pa (Modified Grain Method)

 Subcooled liquid VP: 2.98E-006 mm Hg (25 deg C, Mod-Grain method)

                    : 0.000397 Pa (25 deg C, Mod-Grain method)

------------------------------------------------------------------

Conclusions:
Although the reliability of this estimated values is limited due to the fact that the estimated data for melting is higher than what is actually observed, it indicates that the actual value for vapor pressure is well below 1 Pa. Hence, the test material can be considered as non- or slightly volatile.
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The vapour pressure is based on values calculated from the estimated values of boiling and melting point or on measured values from data bases in QSAR Toolbox.
Justification for type of information:
QSAR prediction: MPBPWIN (v1.43)
Modified Grain Method

1. SOFTWARE

2. MODEL (incl. version number)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3

- Input used in model prediction - SMILES: CCCCCCCCCCCCCCO
- Other identifiers: CAS number: 112-72-1, EC number: 204-000-3, Chemical name: tetradecan-1-ol, Structural formula: C14H30O, InChI: InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Principles of method if other than guideline:
Vapor pressure based on estimated melting and boiling points.
GLP compliance:
no
Type of method:
other: Modified Grain Method
Temp.:
25 °C
Vapour pressure:
>= 0 - <= 0.015 Pa
Remarks on result:
other: Since the substance is an UVCB containing various different organic molecules, the vapor pressure covers a range of values.

Vapour pressures of C14 lactate estimated using the modified Grain method:

CAS

NAME

Molecular formula

VP in Pa

T (°C)

 

 

1323-03-1

tetradecyl lactate

C17H34O3

8.13E-05

25

 

 

Values for vapour pressure of the C14 alcohol available from the databases in QSAR Toolbox/SIDS:

CAS

NAME

Molecular formula

VP in Pa

T (°C)

112-72-1

myristyl alcohol; tetradecanol;

C14H30O

0.014665

25

Conclusions:
The actual value for vapor pressure the main constituents is below 1 Pa. Hence, the test material can be considered as non- or slightly volatile.

Description of key information

Key value for chemical safety assessment

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

Additional information