Registration Dossier
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EC number: 479-930-8 | CAS number: 613222-52-9
- 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
- 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:
- supporting study
- 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
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to
- Guideline:
- other:
- Version / remarks:
- REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the lvapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C (EPI Suite, 2014) using the Modified Grain method.
The Boiling point is used for the vapour pressure calculation of liquids. Data entry allows measured boiling point to be used; when entered, the measured values are used instead of the estimated values. Since experimental data show that the substance starts to decompose at 280.5 °C prior to boiling (Paulus, 2004), the boiling point used for calculation of the vapour pressure was estimated by using a method adapted from the Stein and Brown method (Stein and Brown, 1994).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- vapour pressure
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
Referenceopen allclose all
MPBPVP (v1.43) Program Results:
SMILES : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C40 H76 N2 O4
MOL WT : 649.06 g/mol
SUMMARY MPBVP v1.43
Vapor Pressure Estimations (25 deg C):
(Using BP: 612.47 deg C (estimated))
(MP not used for liquids)
VP: 2.32E-015 mm Hg (Antoine Method)
: 3.09E-013 Pa (Antoine Method)
VP: 3.48E-011 mm Hg (Modified Grain Method)
: 4.64E-009 Pa (Modified Grain Method)
VP: 7.4E-011 mm Hg (Mackay Method)
: 9.87E-009 Pa (Mackay Method)
Selected VP: 3.48E-011 mm Hg (Modified Grain Method)
: 4.64E-009 Pa (Modified Grain Method)
Description of key information
Available experimental methods do not allow vapour pressure determination below 1.00E-5 Pa, thus, for SIKA Hardener LH experimental vapour pressure determination was technically not feasible. Vapour pressure of SIKA Hardener LH was estimated using the modified Grain method resulting in 3.48E-11 mm Hg corresponding to 4.64E-09 Pa at 25 °C (EPI Suite, 2014).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.64E-9 Pa at 25 °C (EPI Suite, 2014) using the Modified Grain method.
The Boiling point is used for the vapour pressure calculation of liquids. Data entry allows measured boiling point to be used; when entered, the measured values are used instead of the estimated values. Since experimental data show that the substance starts to decompose at 280.5 °C prior to boiling (Paulus, 2004), the boiling point used for calculation of the vapour pressure was estimated by using a method adapted from the Stein and Brown method (Stein and Brown, 1994). The test substance is within the applicability of the domain. Therefore, the estimate is accurate.
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