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Boiling point

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Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Justification for type of information:
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 datagaps
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:
no
Type of method:
other: Stein and Brown Method
Specific details on test material used for the study:
No test material used
CAS Number: 7333-86-0
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
Key result
Boiling pt.:
552.58 °C
Atm. press.:
101.3 kPa

CAS Number: 7333-86-0

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM   : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

Conclusions:
The boiling point of the substance was estimated to be 552.58°C using MPBPVP (v.1.43) of EPI-Suite (v4.11)
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018 January 16-30
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Guideline study under GLP.
Qualifier:
according to
Guideline:
EPA OPPTS 830.7220 (Boiling Point / Boiling Range)
Qualifier:
according to
Guideline:
OECD Guideline 103 (Boiling Point)
Qualifier:
according to
Guideline:
EU Method A.2 (Boiling Temperature)
GLP compliance:
yes
Type of method:
ebulliometer
Remarks:
Stuart SMP20 Melting Point Apparatus
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Vertellus LLC, 48654
- Expiration date of the lot/batch: 2020 May 17

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions: expected to be stable for duration of testing
Key result
Boiling pt.:
175.7 °C
Atm. press.:
101.3 kPa
Decomposition:
no
Remarks:
no evidence

  Replicate #       Boiling Ranges Observed (°C) Boiling Point  Observed (°C)
 Initial  Final  Individual  Mean +- SD
 1  170.0  175.5  175.5     175.7 ± 0.2
 175.3  175.8  175.8
Conclusions:
The boiling point of the test substance was evaluated according to procedures described in OPPTS 830.7220, OECD TG 103, and EC method A2. The boiling point of the test substance was observed to be 175.7 ºC.

Description of key information

175.7 ºC

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
175.7 °C

Additional information