Registration Dossier
Registration Dossier
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EC number: 919-645-2 | CAS number: 1161072-80-5
Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: This result is not an expérimental value, however the QSAR model is recommended by the ECHA guidance R7a, the substance falls within the applicability domain of the model, and the validation parameters show a good accuracy
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR Software EPI suite version 4.1 / MPBPWIN V1.43
- Title:
- No information
- Author:
- US Environmental Protection Agency
- Year:
- 2 015
- Bibliographic source:
- Individual Model of the estimation Program Enterface (EPI) suite Version 4.1, MPBPWIN version 1.43 (2010) URL: http://www.epa.oppt/exposure/pubs/episuitedl.htm
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
Test material
- Reference substance name:
- bis(propan-2-yl) {12-[bis(propan-2-yloxy)phosphoryl]dodecyl}phosphonate
- EC Number:
- 919-645-2
- Cas Number:
- 1161072-80-5
- Molecular formula:
- C24H52P2O6
- IUPAC Name:
- bis(propan-2-yl) {12-[bis(propan-2-yloxy)phosphoryl]dodecyl}phosphonate
- Test material form:
- other: liquid
- Details on test material:
- Smile: C(CCCCCCP(=OC(C)(C))(OC(C)(C))O)CCCCCP(=O)(OC(C)(C))OC(C)(C)
Constituent 1
Results and discussion
Melting / freezing point
- Melting / freezing pt.:
- 75 °C
Any other information on results incl. tables
Below, are the detailed results provided by MPBPWIN:
TYPE |
NUM |
MELT DESCRIPTION |
COEF |
VALUE |
Group |
8 |
-CH3 |
-5.10 |
-40.80 |
Group |
12 |
-CH2- |
11.27 |
135.24 |
Group |
4 |
>CH- |
12.64 |
50.56 |
Group |
1 |
-OH (Alcohol) |
44.45 |
44.45 |
Group |
3 |
-O- (Nonring) |
22.23 |
66.69 |
Group |
1 |
>P- |
30.00 |
30.00 |
Group |
1 |
O=P< |
50.00 |
50.00 |
* |
|
Equation constant |
|
122.50 |
RESULT Special-limit |
MELTING POINT in deg Kelvin |
|
458.64 |
|
MELTING POINT in deg Kelvin |
|
348.16 |
||
MELTING POINT in deg C |
|
75.00 |
||
Applicant's summary and conclusion
- Conclusions:
- The melting point is calculated to be 75°C.
- Executive summary:
Using EPISUITE V4.2 (MPBPWIN V1.43), the melting point is calculated to be 75°C.
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