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EC number: 442-450-4 | 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:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- GLP compliance:
- no
- Type of method:
- other: Modified Watson Correction
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
Reference
Results
The boiling point of the test item was calculated to be approximately 624 °C using Meissner's method.
The contribution of molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of the test item are shown in Table 1 and the contributions of the constant B are shown in Table 2.
The vapour pressure of test item was estimated to be 6.4E-18 Pa at 25 °C based on the boiling point calculated and using the Modified Watson Correlation.
Table 1: Atomic and structural contributions of the molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of the test item.
Molecular feature |
Frequency |
Molar refraction (Rd) |
Parachor (Pa) |
C |
42 |
101.556 |
386.4 |
H Bonded to O |
1 |
1.1 |
10 |
H bonded to C, S |
60 |
66 |
924 |
O (hydroxyl) |
1 |
1.525 |
20 |
O (in ether, ester) |
3 |
4.929 |
60 |
P |
1 |
0 |
40.5 |
6-member ring |
3 |
0 |
2.4 |
7-member ring |
1 |
0 |
-4 |
Strain (P3P) |
1 |
0 |
-6 |
Sum |
175.11 |
1433.3 |
|
Table 2: Contributions of the constant B in the calculation of the boiling point of the test item.
Molecular feature |
Frequency |
B |
Alcohol |
1 |
16500 |
Hydrocarbon (ether) |
3 |
12000 |
Aromatic ring |
1 |
-7500 |
Sum |
21000 |
|
Description of key information
6.4E-18 Pa at 20 °C (OECD 104, Calculation: Modified Watson Correction)
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
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