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EC number: 288-470-5 | CAS number: 85736-59-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EPISuite v. 1.43
2. MODEL (incl. version number)
MPBPWIN, embedded within EPISuite version 1.43, established by US EPA
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See smiles codes of various naphthenic acids used in section Any other information on results incl. tables
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Estimation of vapour pressure is calculated by three methods, being the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990), the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985) and the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The model MPBPWIN reports a suggested vapour pressure based on the modified Grain method for solids, but an average of the Antoine method and modified Grain method for gases and liquids, applicable here. The boiling point is used as a descriptor in the Antoine and Mackay method. The melting point is used as a descriptor in the modified Grain method.
Statistical characteristics of the model: N = 3037, the coefficient of determination, R² = 0.914
5. APPLICABILITY DOMAIN
No real applicability domain is defined, but the test data set is based on a molecular weight of 16.04 - 943.17 for organic substances. Comparability between values is expected being more reliable within a group of structurally similar substances sharing same functional groups. The estimation error increases as vapour pressure decreases, especially for values lower than 1.33E-04 Pa.
6. ADEQUACY OF THE RESULT
The selection of components in naphthenic acids used here are within the applicability domain described above (the molecular weight range of the mixture = 116.1 - 432.7) and the substance does not contain any other functional groups than the molecules in the test set – i.e. aliphatics and carboxy acids as functional groups). Hence, the predicted value can be considered reliable. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidanc eon QSARs
- Principles of method if other than guideline:
- Vapour pressure was estimated using the validated EPISuite modelling tool (US EPA). The module MPBPWIN v 1.43 has been used. The vapour pressure is the average of the vapor pressure obtained by the Antoine method and the modified Grain method, and is based on data entry of SMILES (Simplified Molecular Input Line Entry System) notations.
Vapour Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
Estimation of the vapour pressure is based on the boiling point. - GLP compliance:
- no
- Type of method:
- other: MPBPWIN, v.1.43 assessment
- Test no.:
- #1
- Temp.:
- 20 °C
- Vapour pressure:
- < 1 Pa
- Conclusions:
- The vapour pressure of naphthenic acids, considered being the most volatile component in the UVCB-substance, is expected being <1 Pa at 20 °C. The main component bismuth naphthenate is expected having a negligible vapour pressure, considering a three times higher molecular weight than any of the naphthenic acids. Furthermore, the naphthenic acids present in the product as anions are mainly in the range of C10 to C15 and the content of free naphthenic acids is approx. 10% only; thus the product vapour pressure is estimated being below 0.1 Pa.
Reference
In the EPISUITE program, an experimental vapour pressure is indicated if present in the database. Therefore, for the first three acids estimated the tool provided also an experimental vapour pressures, taken from literature sources. By comparing these three experimental vapour pressure values with the vapour pressure values calculated by the model, it is obvious that the tool is rather conservative, overestimating the real vapour pressure of the components. Furthermore, it should be considered that the naphthenic acids relevant for the target substance are mainly showing a carbon number distribution of C9 – C15 and thus vapour pressure of the components are expected being lower than 1 Pa at least.
The results provided by the model are summarized in following table:
C-number |
SMILES |
Mw |
Vapour pressure |
Vapour pressure |
C6 |
C(=O)(O)CCCCC |
116,16 |
37,1 |
5,8 |
C7 |
C(=O)(O)CCCCCC |
130,19 |
15,6 |
1,43 |
C8 |
C(=O)(O)CCCCCCC |
144,22 |
6,51 |
0,495 |
C8 |
C(=O)(O)CCC1CCCC1 |
142,2 |
3,39 |
|
C9 |
C(=O)(O)CCCC(C)CCC |
158,24 |
3,26 |
|
C10 |
C(=O)(O)CCCC(CCC)CC |
172,27 |
1,3 |
|
C10 |
C(=O)(O)CCC1C(CC)CCC1 |
170,25 |
0,719 |
|
C11 |
C(=O)(O)CCC1C(CCC)CCC1 |
184,28 |
0,336 |
|
C12 |
C(=O)(O)CCC1C(CCC)CCCC1 |
198,31 |
0,145 |
|
C12 |
C(=O)(O)CCC1C(CCCC)CCC1 |
198,31 |
0,155 |
|
C12 |
C(=O)(O)CCC1C2C(C)CCC2CC1 |
196,29 |
0,17 |
|
C13 |
C(=O)(O)CCC1C(C2CCCC2)CCC1 |
210,32 |
0,0583 |
|
C13 |
O=C(O)CCC2CCCC1CCC(C)C12 |
210,32 |
0,0762 |
|
C14 |
O=C(O)C1C(CCCCCCCC)CCC1 |
226,36 |
0,0376 |
|
C14 |
C(=O)(O)CCC1CC(C2C(C)CCC2)CC1 |
224,35 |
0,036 |
|
C14 |
C(=O)(O)CCCC1C2C(CC)CCC2CC1 |
224,35 |
0,0407 |
|
C15 |
C(=O)(O)CCCCC(CCCCCC)CCC |
242,41 |
0,0302 |
|
C15 |
C(=O)(O)CCC1C(CC(CCC)CC)CCC1 |
240,39 |
0,029 |
|
C15 |
C(=O)(O)CCC1C(CC2CC(C)CC2)CCC1 |
238,37 |
0,0189 |
|
C15 |
O=C(O)CCC1CCC2CCCC(CC)C2C1 |
238,37 |
0,0189 |
|
C15 |
C(=O)(O)CCCC1C2C3C(CC2CC1)CCC3C |
250,38 |
0,0121 |
|
C16 |
C(=O)(O)CCC1C(CCCCCCCC)CCC1 |
254,42 |
0,0104 |
|
C16 |
C(=O)(O)CCC1CC(C2C(CCC)CCC2)CC1 |
252,4 |
0,01 |
|
C16 |
C(=O)(O)C1C(CCC2C(C)CCCC2)CCCC1 |
252,4 |
0,0089 |
|
C16 |
C(=O)(O)CC1C2C(CC3CCCC3)CCC2CC1 |
250,38 |
0,00898 |
|
C17 |
C(=O)(O)CCC1C(CCCCCCCCC)CCC1 |
268,44 |
0,0055 |
|
C17 |
C12(C3C(CC(=O)O)CCC3CC1)C1C(CCC1)CC2 |
262,4 |
0,00631 |
|
C18 |
C(=O)(O)CCC1C(CC(CCCC)CCC)CCCC1 |
282,47 |
0,00402 |
|
C18 |
C(=O)(O)CCCCC1C2C(C3CCCC3)CCC2CC1 |
278,44 |
0,00249 |
|
C19 |
C(=O)(O)CCCCC1C2C(C(CCC)CC)CCC2CC1 |
294,48 |
0,00242 |
|
C19 |
C(=O)(O)CC1CC(CC(CCC2CCCC2)CCC)CC1 |
294,48 |
0,00178 |
|
C25 |
C(=O)(O)CCCC(CCC1C(CCC2C(C)CCCC2)CCCC1)CCC |
378,64 |
3,75E-05 |
|
C30 |
C(=O)(O)CCC(CCCC1C(CCC2C(CCCCCC)CCCC2)CCCC1)CCC |
448,78 |
1,29E-06 |
|
C30 |
C(=O)(O)CCCCCCC1C(CCC2C(CCCC3CCCCC3)CCCC2)CCCC1 |
446,76 |
6,30E-07 |
|
C30 |
O=C(O)CCCCC(CC)CCC1CC2CCCC3CC(CCC(CC)CC)CC(C1)C23 |
446,76 |
1,27E-21 |
|
C30 |
O=C(O)CCCC(CCC)CCCC1CCC2CC(CCC2C1)CC3CCCC(C)C3 |
432,74 |
1,41E-21 |
|
Validity of the model
1. Endpoint: vapour pressure
2. Algorithm: Estimation of vapour pressure is calculated by three methods, being the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990), the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985) and the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The model MPBPWIN reports a suggested vapour pressure based on the modified Grain method for solids, but an average of the Antoine method and modified Grain method for gases and liquids, applicable here. The boiling point is used as a descriptor in the Antoine and Mackay method. The melting point is used as a descriptor in the modified Grain method.
3. Applicability domain: No real applicability domain is defined, but the test data set is based on a molecular weight of 16.04 - 943.17 for organic substances. Comparability between values is expected being more reliable within a group of structurally similar substances sharing same functional groups. The estimation error increases as vapour pressure decreases, especially for values lower than 1.33E-04 Pa.
4. Statistical characteristics of the model: N = 3037, the coefficient of determination, R² = 0.914
5. Mechanistic interpretation: The model relates to stuctures/functional groups in a substance, affecting the boiling point. Based on smiles codes melting/boiling points are estimated and from there, the vapour pressure is calculated.
Adequacy of the prediction: The selection of components in naphthenic acids used here are within the applicability domain described above (the molecular weight range of the mixture = 116.1 - 432.7) and the substance does not contain any other functional groups than the molecules in the test set – i.e. aliphatics and carboxy acids as functional groups). Hence, the predicted value can be considered reliable.
Description of key information
The vapour pressure of naphthenic acids, considered being the most volatile component in the UVCB-substance, is expected being <1 Pa at 20 °C. The main component bismuth naphthenate is expected having a negligible vapour pressure, considering a three times higher molecular weight than any of the naphthenic acids. Furthermore, the naphthenic acids present in the product as anions are mainly in the range of C10 to C15 and the content of free naphthenic acids is approx. 10% only; thus the product vapour pressure is estimated being below 0.1 Pa.
Key value for chemical safety assessment
- Vapour pressure:
- 0.1 Pa
- at the temperature of:
- 20 °C
Additional information
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