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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:
accepted calculation method
Justification for type of information:
1. SOFTWARE: Epi Suite

2. MODEL (incl. version number): MPBPWIn v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1COCCN1CCCS(=O)(=O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: not required (as the study does not need to be conducted for substances that decompose before boiling)


5. APPLICABILITY DOMAIN: not required (as the study does not need to be conducted for substances that decompose before boiling)


6. ADEQUACY OF THE RESULT: not applicable (endpoint is not relevant for clasification and labelling and risk assessment)
Qualifier:
no guideline followed
Principles of method if other than guideline:
The boiling point was estimated by an atom/fragment contribution method using the software MPBPWIN Version v1.43 using the SMILES C1COCCN1CCCS(=O)(=O)O
Type of method:
other: Calculation with MPBPWIM v1.43
Remarks:
As the substance decomposes before melting, a boiling point cannot be determined experimentally. Therefore, it was calculated.
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: BCBQ4646V
- Expiration date of the lot/batch: 31.07.2017 (re-test date)
- Purity test date: na

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: no

Key result
Boiling pt.:
ca. 354.59 °C
Atm. press.:
ca. 760 mm Hg
Decomposition:
yes
Remarks:
As the substance decomposes before melting, a boiling point cannot be determined experimentally. Therefore, it was calculated.

As the substance decomposes before melting, a boiling point could not be determined experimentally. Therefore, it was calculated using MPBPWIN v1.43.

The boiling point was calculated as 354.59°C.

Executive summary:

As the substance decomposes before melting, a boiling point could not be determined experimentally. Therefore, it was calculated using MPBPWIN v1.43.

The boiling point was calculated as 354.59°C.

Description of key information

As the substance decomposes before melting, a boiling point could not be determined experimentally. Therefore, it was calculated using MPBPWIN v1.43.

The boiling point was calculated as 354.59 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
354.59 °C

Additional information