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EC number: 938-572-7 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- The vapour pressure has been calculated with two different calculation programs. According to “Endpoint specific guidance R.7.1.5.3” are SPARC and MPBPWIN recommended as calculation programs for vapour pressure.
- Justification for type of information:
- Since the vapour pressure was predicted to be below 10 Pa which is below the limit of our experimental method calculation of vapour pressure was selected.
- Principles of method if other than guideline:
- Calculation method SPARC and MPBPWIN (v1.43) Modified Grain method and Antoine method
- GLP compliance:
- no
- Type of method:
- other: calculation
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 4.5 Pa
- Remarks on result:
- other: mean value from three different calculation methods, the highest mean value for the two main components was chosen
- Conclusions:
- The calculated vapour pressure for Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol is 4.5 Pa.
- Executive summary:
The calculated vapour pressure for Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol is 4.5 Pa.
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 18 Dec 2017 - 21 Dec 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- adopted 23 March 2006
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- 23 July 2009
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: Knudsen cell
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- ca. 0.608 Pa
- Remarks on result:
- other:
- Remarks:
- For the molecular mass of 104.099g/mol
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 1.03 Pa
- Remarks on result:
- other:
- Remarks:
- For the molecular mass of 104.099g/mol
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- ca. 0.51 Pa
- Remarks on result:
- other:
- Remarks:
- For the molecular mass of 148.132g/mol
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0.863 Pa
- Remarks on result:
- other:
- Remarks:
- For the molecular mass of 148.132g/mol
- Conclusions:
- For the test item, Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:
For the molecular mass of 104.099g/mol:
Vapour pressure at 20 °C: 0.608 Pa
Vapour pressure at 25 °C: 1.03 Pa
For the molecular mass of 148.132g/mol:
Vapour pressure at 20 °C: 0.510 Pa
Vapour pressure at 25 °C: 0.863 Pa - Executive summary:
The vapour pressure of 'Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol' was determined according to OECD 104 & EC Method A.4 using the effusion method (weight loss). In the study the test item was determined to have the following vapour pressures, calculated from the regression equation:
For the molecular mass of 104.099g/mol:
Vapour pressure at 20 °C: 0.608 Pa
Vapour pressure at 25 °C: 1.03 Pa
For the molecular mass of 148.132g/mol:
Vapour pressure at 20 °C: 0.510 Pa
Vapour pressure at 25 °C: 0.863 Pa
Referenceopen allclose all
| Prediction model | Vapour pressure (Pa) |
Vapour pressure (Pa) |
SPARC |
- |
2.6 |
MPBPWIN v1.43 (Modified Grain method) |
0.221 |
4.9 |
MPBPWIN v1.43 (Antoine method) |
0.231 |
6.1 |
| Average | 0.226 | 4.5 |
An average of the three estimations for 2-ethylpropane-1,3-diol is reported since it has a higher vapour pressure than 2-ethyl-2-(methoxymethyl)-propane-1,3-diol.
Vapour Pressures (Effusion Method) for molecular mass of 104.099 g/mol
Experiment |
T |
Mean p |
Stand. Dev. p |
RSD p |
No. |
K |
Pa |
Pa |
% |
1 |
303.2 |
1.65E+00 |
2.54E-02 |
1.5% |
2 |
313.2 |
4.87E+00 |
2.43E-01 |
5.0% |
3 |
323.2 |
1.11E+01 |
2.97E+00 |
26.8% |
4 |
333.2 |
2.61E+01 |
5.42E+00 |
20.7% |
Stand. Dev. = Standard Deviation; RSD = Relative Standard Deviation
Vapour Pressures (Effusion Method) for molecular mass of 148.132 g/mol
Experiment |
T |
Mean p |
Stand. Dev. p |
RSD p |
No. |
K |
Pa |
Pa |
% |
1 |
303.2 |
1.39E+00 |
2.13E-02 |
1.5% |
2 |
313.2 |
4.08E+00 |
2.04E-01 |
5.0% |
3 |
323.2 |
9.29E+00 |
2.49E+00 |
26.8% |
4 |
333.2 |
2.19E+01 |
4.54E+00 |
20.7% |
Stand. Dev. = Standard Deviation; RSD = Relative Standard Deviation
These vapour pressure values were then plotted on a graph of log P vs. 1/T, giving the following linear regression parameters: slope -3997.9, y-intercept 13.4217, Correlation Coefficient (r) -0.9992 and Coefficient of Determination (r2) 0.9983.
The vapour pressure was measured/ calculated to be 0.608 Pa at 20 °C & 1.03 Pa at 25 °C if a molecular weight of 104.099 g/mol is used for the calculation. The vapour pressure was measured/ calculated to be 0.510 Pa at 20 °C & 0.863 Pa at 25 °C if a molecular mass of 148.132 g/mol is used for the calculation.
Description of key information
The vapour pressure of 'Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol' was determined according to OECD 104 & EC Method A.4 using the effusion method (weight loss). In the study the test item was deteremined to have the following vapour pressures, calculated from the regression equation:
For the molecular mass of 104.099g/mol:
Vapour pressure at 20 °C: 0.608 Pa
Vapour pressure at 25 °C: 1.03 Pa
For the molecular mass of 148.132g/mol:
Vapour pressure at 20 °C: 0.510 Pa
Vapour pressure at 25 °C: 0.863 Pa
The calculated vapour pressure (using SPARC and MPBPWIN v1.43) for Reaction mass of 2-ethyl-2-(methoxymethyl)-propane-1,3-diol and 2-ethylpropane-1,3-diol is 4.5 Pa.
Key value for chemical safety assessment
- Vapour pressure:
- 1.03 Pa
- at the temperature of:
- 25 °C
Additional information
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