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EC number: 813-880-3 | CAS number: 2055396-18-2
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:
- April 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v.4.11
2. MODEL (incl. version number) - WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C1CN(CC(=O)O)CCN2CC(=O)O[Fe](OC(=O)CN(CC(=O)OK)CC2)O1
MOL FOR: C14 H19 N3 O10 K1 Fe1
MOL WT : 484.26
CAS: 2055396-18-2
https://www.epa.gov/tsca-screening-tools/using-predictive-methods-assess-exposure-and-fate-under-tsca - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- calculation in computer program
- Type of method:
- other: calculation in computer program
- Water solubility:
- 1 000 g/L
- Conc. based on:
- other: calculation in computer program
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- The EPI Suite v.4.11 WSKOW v1.42 computer program was used for water solubility estimation for substance DTPA-FeK. The value 1e+006 mg/L (1000g/l) at 25oC was calculated.
- Executive summary:
The EPI Suite v.4.11 WSKOW v1.42 computer program was used for water solubility estimation for substance DTPA-FeK. The value 1e+006 mg/L (1000g/l) at 25oC was calculated.
Reference
Water Sol: 1e+006 mg/L
SMILES : O=C1CN(CC(=O)O)CCN2CC(=O)O[Fe](OC(=O)CN(CC(=O)OK)CC2)O1
CHEM :
MOL FOR: C14 H19 N3 O10 K1 Fe1
MOL WT : 484.26
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : -11.91
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -11.91
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Amino acid -2.070
Log Water Solubility (in moles/L) : 5.375
Log Water Solubility (in moles/L) : 0.315 (Applied Upper Limit)
Water Solubility at 25 deg C (mg/L): 1e+006
Description of key information
The EPI Suite v.4.11 WSKOW v1.42 computer program was used for water solubility estimation for substance DTPA-FeK. The value 1e+006 mg/L (1000g/l) at 25oC was calculated.
Key value for chemical safety assessment
- Water solubility:
- 1 000 g/L
- at the temperature of:
- 25 °C
Additional information
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