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EC number: 608-605-7 | CAS number: 313482-99-4
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
- Study period:
- 2002-12-13
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- 1992
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- signed, 2002-07-09
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- - Storage condition of test material: In the freezer protected from light, under nitrogen
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: below the level of significance (< 10^-5 Pa) based on the OECD 104
- Conclusions:
- Using the Modified Watson Correlation, the vapour pressure of the test substance (no contribution for the fragment -Si- was used) was estimated to be 2.6 * 10-8 Pa at 25 °C (298 K). Based on the OECD 104 methods to determine the vapour pressure of a substance are available for a vapour pressure between E^-5 and E^5. The calculation method "Watson Correlation" results in a vapour pressure of 2.6 * 10 -8 Pa at 25°C and is therefore out of the recommended measurement range. Hence, testing should be omitted.
Reference
Contributions to molar refraction (Rd) and parachor (Pa) in TESAC.
Molecular Feature |
Frequency |
Molar Refraction(Rd) |
Parachor (Pa) |
C |
22 |
22 * 2.418 |
22 * 9.2 |
H |
26 |
26 * 1.100 |
26 * 15.4 |
O (ethers) |
3 |
3 * 1.643 |
3 * 20 |
O2 (ester) |
1 |
1 * 3.736 |
1 * 54.8 |
6-member ring |
3 |
0 |
3 * 0.8 |
Double bond |
7 |
7 * 1.733 |
7 * 19.0 |
Total contribution |
102.592 |
853.0 |
|
The structure of TESAC contains the fragment -Si-. The contributions for refraction (Rd) and Parachor (Pa) are not available for this fragment. Therefore no contribution was used.
The structure of TESAC contains the fragment -OC2H5-. The contributions for refraction (Rd) and Parachor (Pa) are not available for this fragment. Therefore the contribution for 1 * ether, 2 * C and 5 * H was used.
Contributions to the constant B in TESAC
Compound Class |
B |
Ester (monocarboxylic) |
1 * 15000 |
Ether |
3 * 4000 |
Aromatic hydrocarbons |
3 * -2500 |
Total contribution to the constant B: 19500 |
|
The structure of the test substance contains the fragment -Si-. Contribution for B is not available for this fragment. Therefore no contribution was used.
The structure of the test substance contains the fragment -OC2H5-. Contributions for B is not available for this fragment. Therefore the contribution for an ether was used.
The boiling point of the test substance was calculated to be 698 K, using 102.592, 19500 and 853.0 for Rd, B and Pa, respectively.
The vapour pressure of the test substance was calculated to be 2.6 * 10-8Pa at 25 °C, using 698 K for Tband 1.19 for m.
Using the Modified Watson Correlation, the vapour pressure of the test substance (no contribution for the fragment -Si- was used) was estimated to be 2.6 * 10-8 Pa at 25 °C (298 K). Based on the OECD 104 methods to determine the vapour pressure of a substance are available for a vapour pressure between E^-5 and E^5. The calculation method "Watson Correlation" results in a vapour pressure of 2.6 * 10 -8 Pa at 25°C and is therefore out of the recommended measurement range. Hence, testing should be omitted.
Description of key information
Using the Modified Watson Correlation, the vapour pressure of the test substance (no contribution for the fragment -Si- was used) was estimated to be 2.6 * 10-8 Pa at 25 °C (298 K). Based on the OECD 104 methods to determine the vapour pressure of a substance are available for a vapour pressure between E^-5 and E^5. The calculation method "Watson Correlation" results in a vapour pressure of 2.6 * 10 -8 Pa at 25°C and is therefore out of the recommended measurement range.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
Additional information
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