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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
Peer reviewed data/database
Justification for type of information:
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The test item is the ammonium salt of oleic acid and therefore composed of an even numbered (18) straight long-chain monounsaturated hydrocarbon–carboxylate and an ammonium ion. For this substance, no data is available on some physico-chemical endpoints. In order to address these endpoints, reference is made to oleic acid and two other oleic acid salts, sodium oleate and potassium oleate, for which reliable data is available. Sodium oleate, potassium oleate and the test item share the same structure and chain length, since they all are oleic acid salts. The only difference is that ammonium salts contain ammonium ions instead of metal ions. This structural similarity supports the read across for oleates.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
SOURCE: Oleic acid, CAS-No. 112-80-1
TARGET: Ammonium oleate, CAS-No. 544-60-5

3. ANALOGUE APPROACH JUSTIFICATION
The differences of oleic acid and ammonium oleate are considered to be insignificant (for the determination of the patition coefficient) and therefore it is appropriate to apply the read-across to available data from structural analogue.

4. DATA MATRIX

TARGET SOURCE
Substance name ammonium oleate sodium oleate potassium oleate oleic acid
CAS-number 544-60-5 143-19-1 143-18-0 112-80-1
Molecular formula C18H34O2.H3N C18H34NaO2 C18H34KO2 C18H34O2
Molecular weight 299,4919 g/mol 305,44 g/mol 321,55 g/mol 282,47 g/mol
Structure same, except for the cation same, except for the cation free acid of salt
State of matter solid solid solid liquid
Melting point >78 °C with decomposition 232-235 °C 235-240 °C 17 °C
Density 0,9026 g/ml @ 25 °C 1,02 g/ml 1.1 @ 20 °C 0,90 g/ml @ 20 °C
Vapour pressure no data available no data available no data available 0,000068 hPa @ 25 °C
Partition coefficient no data available 4,85 @ 25 °C 4,53 @ 25 °C 7,64 @ 20 °C
Water solubility no data available 10 g / 100 ml @ 12 °C 25 g / 100 g 0,012 g/l @ 25 °C
Flammability no data available not highly flammable not highly flammable Combustible substance, poorly flammable

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
1993

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Secondary literature source no data about the method was available.
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Oleic acid
EC Number:
204-007-1
EC Name:
Oleic acid
Cas Number:
112-80-1
Molecular formula:
C18H34O2
IUPAC Name:
octadec-9-enoic acid
Test material form:
semi-solid (amorphous): gel
Remarks:
migrated information: paste

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
7.64
Temp.:
20 °C
Remarks on result:
other: The data refer to the uncharged molecule. No data on pH value was provided.

Applicant's summary and conclusion