Registration Dossier
Registration Dossier
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EC number: 603-419-2 | CAS number: 13043-55-5
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Model considered to be reliable and one of the best QSARs available for predicting this end point.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Episuite 4.1
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- QSAR method
- Type of method:
- other: QSAR
Test material
- Reference substance name:
- 7-methylidenepentadecane
- EC Number:
- 603-419-2
- Cas Number:
- 13043-55-5
- Molecular formula:
- C16H32
- IUPAC Name:
- 7-methylidenepentadecane
- Details on test material:
- Smiles code used for modelling: CCCCCCC(=C)CCCCCCCC
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 0.657 µg/L
- Temp.:
- 20 °C
- pH:
- 7
Any other information on results incl. tables
Water Sol (v1.01 est): 0.00065708 mg/L
SMILES : CCCCCCC(=C)CCCCCCCC
CHEM :
MOL FOR: C16 H32
MOL WT : 224.43
-------+-----+------------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+------------------------------------------------+----------+---------
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425
Frag | 12 | -CH2- [aliphatic carbon] |-0.5370 | -6.4442
Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789
Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646
Factor| 1 | Hydrocarbon [unsub mono-olefin] correction |-0.8524 | -0.8524
Const | | Equation Constant | | 0.2492
-------+-----+-------------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -8.5335
Water Solubility (mg/L) at 25 dec C =0.00065708
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
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