Registration Dossier
Registration Dossier
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EC number: 308-760-8 | CAS number: 98246-87-8
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- October 2020
- 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 adequate and reliable documentation / justification
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR WATERNT
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR
- Conclusions:
- The water solubility of the substance is 5E-07 mg/L
Reference
WATERNT Program (v1.01) Results:
===============================
Water Sol (v1.01 est): 5.0489e-007 mg/L
SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC
CHEM : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.
MOL FOR: C34 H64 O2
MOL WT : 504.89
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425
Frag | 28 | -CH2- [aliphatic carbon] |-0.5370 |-15.0365
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285
Frag | 2 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.7292
Frag | 1 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 0.5757
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =5.0489e-007
Description of key information
The substance is insoluble. The calculated value for a representative structure is 5E-07 mg/L
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
The calculated value is supported by older calculations/data, showing a water solubility far below 1 µg/l.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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