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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

 Prediction model

 Vapour pressure (Pa)
2-ethyl-2-(methoxymethyl)-propane-1,3-diol

  Vapour pressure (Pa)
2-ethylpropane-1,3-diol

 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.

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:
OECD Guideline 104 (Vapour Pressure Curve)
Version / remarks:
adopted 23 March 2006
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.4 (Vapour Pressure)
Version / remarks:
23 July 2009
Deviations:
no
GLP compliance:
yes (incl. certificate)
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

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.

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

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