Registration Dossier
Registration Dossier
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EC number: 216-208-1 | CAS number: 1528-49-0
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Specific details on test material used for the study:
- SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1 no test material used.
- Key result
- Boiling pt.:
- 491.92 °C
- Atm. press.:
- 101.3 kPa
- Decomposition:
- no
- Remarks on result:
- other: Assume standard pressure
- Conclusions:
- The boiling point of the substance was estimated to be 491.92°C using MPBPVP (v1.43) of EPI-Suite (v4.11).
Reference
SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1
CHEM: 1,2,4-Benzenetricarboxylic acid, trihexyl ester
MOL FOR: C27 H42 O6
MOL. WT: 462.63
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 491.92deg C (Adapted Stein and Brown Method)
Melting Point: 169.34 deg C (Adapted Joback Method)
Melting Point: 173.57deg C (Gold and Ogle Method)
Mean Melt Pt : 171.45 deg C (Joback; Gold,Ogle Methods)
Selected MP: 171.45 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 491.92 deg C (exp database))
(Using MP: 171.45 deg C (exp database))
VP: 2.65E-011 mm Hg (Antoine Method)
: 3.53E-009Pa (Antoine Method)
VP: 1.34E-009mm Hg (Modified Grain Method)
: 1.79E-007Pa (Modified Grain Method)
VP: 3.32E-009mm Hg (Mackay Method)
: 4.42E-007Pa (Mackay Method)
Selected VP: 1.34E-009mm Hg (Modified Grain Method)
: 1.79E-007Pa (Modified Grain Method)
Subcooled liquid VP: 4.39E-008mm Hg (25 deg C, Mod-Grain method)
: 5.86E-006Pa (25 deg C, Mod-Grain method)
Description of key information
491.92°C (est.)
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 491.92 °C
Additional information
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