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Physical & Chemical properties

Boiling point

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE:
The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC).
2. MODEL (incl. version number)
Version 4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
OC(=O)C1=CC=C(C=C1C(O)=O)S(O)(=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB), and its September 2007 report can be downloaded at https://yosemite.epa.gov/sab/sabproduct.nsf/02ad90b136fc21ef85256eba00436459/CCF982BA9F9CFCFA8525735200739805/$File/sab-07-011.pdf

5. APPLICABILITY DOMAIN
The intended application domain is organic chemicals. There are specific uses of EPI Suite™ that are not entirely appropriate for supporting; at present EPI Suite does not provide adequate coverage of nanoparticles, inorganic compounds, organo-metallic and some polymeric chemicals (as well as other 35 classes of chemicals). Application of EPI Suite™ to chemicals outside the domain of the training set is likely to result in unreliable estimates.
6. ADEQUACY OF THE RESULT
The physico-chemical property derived from EPI Suite™ Version 4.11 is scientifically reliable as it falls into its applicability organic substance domain. The derived value will not be used for hazard classification purposes however, it will allow us to predict fate and transport properties.
Qualifier:
according to
Guideline:
other:
Version / remarks:
The estimation of the boiling point was performed with US-EPA software EPIWIN v4.11 using the Adapted Stein & Brown Method.
Principles of method if other than guideline:
Boiling Point estimated using the Adapted Stein and Brown method
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR prediction - EPIWIN v4. 11
Key result
Boiling pt.:
485.55 °C
Atm. press.:
1 011 hPa
Conclusions:
The study report describes a scientifically accepted method to estimate the boiling point using the US-EPA software EPIWIN v4. 11. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The boiling point of Reaction Mass of 4-sulphophthalic acid and 3 -sulphophthalic acid was estimated by the US EPA's computer program EPIWIN software v4.11 (ATL, 2017). This tool estimates the boiling point using the Adapted Stein & Brown method. The estimated boiling point is 485.55 °C.

Description of key information

The boiling point of Reaction Mass of 4-sulphophthalic acid and 3 -sulphophthalic acid was estimated by the US EPA's computer program EPIWIN software v4.11 (ATL, 2017). This tool estimates the boiling point using the Adapted Stein & Brown method. The estimated boiling point is 485.55 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
485.55 °C

Additional information