Registration Dossier

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: estimation software
Title:
Unnamed
Year:
2000

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Principles of method if other than guideline:
The boiling point of the substance was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA. 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).
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: QSAR calculation

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
- SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C

Results and discussion

Boiling point
Boiling pt.:
550.65 °C
Atm. press.:
760 mm Hg
Remarks on result:
other: calculated with MPBPWIN v1.43, (Adapted Stein and Brown Method)

Applicant's summary and conclusion

Conclusions:
boiling point = 550.65 °C (at 760 mm Hg)