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Boiling point

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Reference
Endpoint:
boiling point
Remarks:
estimated
Type of information:
(Q)SAR
Remarks:
MPBWIN by EPI Suite v4.1 software
Adequacy of study:
key study
Study period:
April 2016
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
Justification for type of information:
MPBPWIN™: Melting point, boiling point, and vapor pressure of organic chemicals are estimated using a combination of techniques. Included is the subcooled liquid vapor pressure, which is the vapor pressure a solid would have if it were liquid at room temperature. It is important in fate modeling.

No experimental data available. The validity of the model has been evaluated in accordance with the OECD validation principles (OECD, 2004; Worth et al, 2005; OECD, 2007). See attached report.
Qualifier:
according to guideline
Guideline:
other: EPI SuiteTM, Estimation Program Interface Suite, v4.1.
Principles of method if other than guideline:
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:
Tb  =  198.2  + Σ( ni * gi )
where  gi  is a group increment value and  ni  is the number of times the group occurs in the compound.  The resulting  Tb  (deg K) is then corrected by one of the following equations:
Tb (corr)  =  Tb  -  94.84  +  0.5577 Tb  -  0.0007705 (Tb)2   [Tb <= 700 K]
Tb (corr)  =  Tb  + 282.7  -  0.5209 Tb     [Tb > 700 K]
The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).
MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).
GLP compliance:
no
Remarks:
estimated by calculation
Type of method:
other: calculation
Specific details on test material used for the study:
CAS number 3126-80-5
EC number: 221-508-0
Key result
Boiling pt.:
664 °C
Atm. press.:
101.3 kPa
Conclusions:
Estimated boiling point is 664 °C.
Executive summary:

Estimated boiling point using an adaptation of the Stein and Brown (1994) method is 664 °C at 101.3kPa according to MPBPVP model from EPI Suite v4.1 software.

Description of key information

The estimated boiling point using an adaptation of the Stein and Brown (1994) method is 664 °C at 101.3kPa according to MPBPVP model from EPI Suite v4.1 software.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
664 °C

Additional information

The estimated boiling point at 101.3 kPa using SPARC calculation model is 573.5°C

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