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EC number: 272-657-3 | CAS number: 68901-15-5
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- 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:
- In a differential scanning calorimetry, performed according to EU Method A.2, no boiling point could be determined up to a temperature of 500 °C at normal conditions. A boiling point can be estimated using the vapour pressure curve obtained in a study performed according to EU method A.4.
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.4 (Vapour Pressure)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- 2006
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Test Guideline 113 - Screening Test for Thermal Stability and Stability in Air
- Version / remarks:
- 1981
- Deviations:
- no
- Principles of method if other than guideline:
- According to ECHA Guidance on Information Requirements and Chemical Safety Assessment - Chapter R.7a: Endpoint specific guidance (version 6.0, July 2017) - section R.7.1.3.2: "The normal boiling point is the temperature at which the vapour pressure of a liquid equals 101.3 kPa.".
The boiling point at 101.3 kPa has been estimated by means of the Anoine equation, as derived by the vapour pressure curve determined in a study performed according to EU Method A.4. - GLP compliance:
- no
- Type of method:
- other: Extrapolation from the vapour pressure curve (Antoine equation)
- Boiling pt.:
- 318.24 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: calculated from the vapour pressure curve by means of the Antoine equation
- Conclusions:
- The boiling point of the test item was determined by means of the Antoine equation derived from the vapour pressure curve to be ca. 318 °C.
- Executive summary:
The boiling point at 101.3 kPa has been estimated by means of the Anoine equation, as derived by the vapour pressure curve determined in a study performed according to EU Method A.4. and OECD Guideline 104. The boiling point of the test item was calculated to be ca. 318 °C.
- Endpoint:
- boiling point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 13 Jul 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.2 (Boiling Temperature)
- Version / remarks:
- 2008
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 103 (Boiling point/boiling range)
- Version / remarks:
- 1995
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7220 (Boiling Point / Boiling Range)
- Version / remarks:
- 1996
- GLP compliance:
- no
- Type of method:
- differential scanning calorimetry
- Key result
- Decomposition:
- yes
- Decomp. temp.:
- >= 170 °C
- Remarks on result:
- other: The test item has no boiling point up to 500 °C at atmospheric pressure (1005 hPa)
- Conclusions:
- The test item decomposes before boiling at a temperature of approximately 170 °C.
- Executive summary:
An experimental study was conducted to determine the boiling point of the test item according to Regulation EC No. 440/2008 Method A.2. and OECD Test Guideline 103 (1995) using differential scanning calorimetry. In the thermograms of the two DSC runs at a temperature of approximately 170 °C the test item starts to decompose. No boiling could be observed. The verification of the results in the DSC with the capillary method showed also no boiling of the test item. The test item showed a change of the colour from slight yellow to light brown. Thus, the test item decomposes before boiling approximately 170 °C.
Referenceopen allclose all
Results of the thermal stability study
The test item showed an exothermic effect in the temperature range of 150 - 230 °C, with a decomposition energy of - 30 J/g.
Results of the vapour pressure study
No. | Temperature / °C | Vapour pressure / hPa | Remark |
1 | 100.8 | 13.6 | measured up |
2 | 113.8 | 19.8 | measured up |
3 | 135.8 | 34.9 | measured up |
4 | 143.2 | 40.8 | measured up |
5 | 150.8 | 54.4 | measured up |
6 | 158.8 | 69.0 | measured up |
7 | 146.8 | 48.8 | measured down |
8 | 124.3 | 27.2 | measured down |
9 | 116.3 | 21.5 | measured down |
From the measured data points of the vapour pressure curve the constants A, B and C of the Antoine equation have be derived by regression:
A = 8.2394
B = -1912.43
C = 273.15
Calculation of the normal boiling point
The Antoine equation was used to calculate the temperature at which the vapour pressure equals 101.3 kPa, defined as the normal boiling point.
θ = (B / (log10p - A)) - C = (-1912.43 / (log10 101300 - 8.2394)) - 273.15 = 318.24
A, B, C = Antoine constants
p = vapour pressure in Pa
θ = temperature in °C
Final results
A boiling temperature of ca. 318 °C at 1013 hPa can be estimated for the test item by means of the Antoine equation derived from the vapour pressure curve.
Results
In the thermograms of the two DSC runs at a temperature of approximately 170 °C the test item starts to decompose. No boiling could be observed.
The verification of the results in the DSC with the capillary method showed also no boiling of the test item. At the starting temperature of 100 °C the test item was a clear transparent slightly yellow liquid. At a temperature of 245 °C a part of the test item ascended in the capillary. From 310 °C on, the test item showed a change of the colour to light brown. Up to 350 °C no boiling of the test item could be observed.
Final Results
The test item has no boiling point up to 500 °C at atmospheric pressure (1005 hPa) as determined by differential scanning calorimetry according to Regulation EC No. 440/2008 Method A.2. and OECD Test Guideline 103 (1995). The test item decomposes at approximately 170 °C.
Description of key information
The test item decomposes before boiling at a temperature of approximately 170 °C.
Key value for chemical safety assessment
Additional information
An experimental study was conducted to determine the boiling point of the test item according to Regulation EC No. 440/2008 Method A.2. and OECD Test Guideline 103 (1995) using differential scanning calorimetry. In the thermograms of the two DSC runs at a temperature of approximately 170 °C the test item starts to decompose. No boiling could be observed. The verification of the results in the DSC with the capillary method showed also no boiling of the test item. The test item showed a change of the colour from slight yellow to light brown. Thus, the test item decomposes before boiling approximately 170 °C.
Additionally, the boiling point at 101.3 kPa has been estimated by means of the Anoine equation, as derived by the vapour pressure curve determined in a study performed according to EU Method A.4. and OECD Guideline 104. The boiling point of the test item was calculated to be ca. 318 °C.
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