1,3-Propanediol, 2,2-bis(hydroxymethyl)-, allyl ether

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

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:

published on 24. Aug. 2009

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

effusion method: Knudsen cell

Specific details on test material used for the study:

Chemical name: 1, 3- Propanediol, 2, 2- bis(hydroxymethyl) - , allyl ether
EC No.: 293-883-9
Cas No.: 91648-24-7

Key result

Temp.:

20 °C

Vapour pressure:

ca. 0.073 Pa

Key result

Temp.:

25 °C

Vapour pressure:

ca. 0.113 Pa

Experimentally Determined Vapour Pressures

T	T	p	Stand. Dev. p	RSD p
°C	K	Pa	Pa	%
40.0	313.2	3.83E-01	5.81E-02	15.2%
50.0	323.2	8.79E-01	2.64E-01	30.0%
60.0	333.2	1.67	1.46E-01	8.7%

In this table, E-0X represents multiplication with 10^-X.

Stand. Dev. = Standard Deviation; RSD = Relative Standard Deviation

The vapour pressure values were then plotted on a graph of log P vs. 1/T, giving the following linear regression parameters: slope -3345.0, y-intercept 10.2727, Correlation Coefficient (r) -0.9985 and Coefficient of Determination (r²) 0.9969. The vapour pressure was then determined to be 7.28E-2 Pa at 20 °C & 0.113 Pa at 25 °C.

Conclusions:

For the test item, ally pentaerythritol, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:
Vapour pressure at 20 °C: 0.0728 Pa
Vapour pressure at 25 °C: 0.113 Pa

Executive summary:

The vapour pressure of allyl pentaerythritol was determined according to OECD 104 & EC method A.4 using the effusion method (weight loss). For the test item, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:

Vapour pressure at 20 °C: 0.0728 Pa

Vapour pressure at 25 °C: 0.113 Pa

Reference 2

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. According to “Endpoint specific guidance R.7.1.5.3” MPBPWIN is recommended as calculation program 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:

For MPBPWIN was two different calculation models used, Modified Grain method and Antione method. Those two calculation models are applicable to liquids and Allyl Pentaerythritol is a liquid at 25 °C. The boiling point value 285 °C was used for the calculations.

GLP compliance:

no

Type of method:

other: calculation

Key result

Temp.:

25 °C

Vapour pressure:

0.96 Pa

Remarks on result:

other: mean value from two different calculations methods, the highest mean value for the three main components was chosen

Prediction model	Vapour pressure (Pa) Pentaerythritol diallylether	Vapour pressure (Pa) Pentaerythritol triallylether	Vapour pressure (Pa) Pentaerythritol tetraallylether
MPBPWIN v1.43 (Modified Grain method)	0.0265	0.0469	1.02
MPBPWIN v1.43 (Antione method)	0.0223	0.0396	0.89
Average	0.0244	0.0433	0.96

The two calculation models gave almost the same results so the values are judged to be accurate.

The average value for Pentaerythritol tetraallylether, 0.96 Pa, is reported as vapour pressure for the product Allyl pentaerythritol since that component gives the highest vapour pressure. It is not entirely correct but the vapour pressure for the Pentaerythritol tertaallylether is about 20 times higher than the vapour pressure of the largest component Pentaerythritol triallylether and at experimentally determination of vapour pressure will all components affect the result depending on both individual vapour pressure and percentage of the total content. The value is still very low and substances with this low vapour pressure are not very likely to vaporise and become airborne. The low predicted vapour pressure correlates with the experimentally derived boiling point of 285 °C.

Conclusions:

The calculated vapour pressure for Allyl pentaerythritol is 0.96 Pa.

Executive summary:

The calculated vapour pressure for Allyl pentaerythritol is 0.96 Pa.

Description of key information

The vapour pressure of allyl pentaerythritol was determined according to OECD 104 & EC method A.4 using the effusion method (weight loss). For the test item, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:

Vapour pressure at 20 °C: 0.0728 Pa

Vapour pressure at 25 °C: 0.113 Pa

The calculated vapour pressure (using MPBWIN v1.43) for allyl pentaerythritol is 0.96 Pa.

Key value for chemical safety assessment

Vapour pressure:

0.113 Pa

at the temperature of:

25 °C