Registration Dossier
Registration Dossier
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EC number: 217-126-9 | CAS number: 1746-23-2
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other:
- Remarks:
- EPA validated QSAR program
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 18.5 Pa
- Remarks on result:
- other:
- Remarks:
- Mean of Antoine & Grain methods
- Conclusions:
- The calculated vapour pressure of TBS is 18.5 Pa.
- Executive summary:
Using the EPWIN MPBPVP (v1.43) program the calculated vapour pressure of TBS is 18.5 Pa (0.138 mmHg) which is the mean of Antione & Grain methods
Reference
Experimental Database Structure Match: no data
SMILES : C(C)(C)(C)c1ccc(C=C)cc1
CHEM : MOL FOR: C12 H16
MOL WT : 160.26
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 209.19 deg C (Adapted Stein and Brown Method)
Melting Point: -8.56 deg C (Adapted Joback Method)
Melting Point: 8.48 deg C (Gold and Ogle Method)
Mean Melt Pt : -0.04 deg C (Joback; Gold,Ogle Methods)
Selected MP: -0.04 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 218.93 deg C (user entered))
(MP not used for liquids)
VP: 0.148 mm Hg (Antoine Method)
: 19.8 Pa (Antoine Method)
VP: 0.129 mm Hg (Modified Grain Method)
: 17.2 Pa (Modified Grain Method)
VP: 0.216 mm Hg (Mackay Method)
: 28.8 Pa (Mackay Method)
Selected VP: 0.138 mm Hg (Mean of Antoine & Grain methods)
: 18.5 Pa (Mean of Antoine & Grain methods)
Description of key information
Using the EPWIN MPBPVP (v1.43) program, the calculated vapour pressure was 18.5 Pa (0.138 mmHg), which is the mean of the Antione and Grain methods.
Key value for chemical safety assessment
- Vapour pressure:
- 18.5 Pa
- at the temperature of:
- 25 °C
Additional information
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