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EC number: 202-414-9 | CAS number: 95-38-5
- 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
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- pH correction
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Correction of pH for partition coefficients for ionisable substances according to REACH Guidance Document R.7a, Appendix R.7.1-2 (p.190).
- GLP compliance:
- no
- H:
- 0 Pa m³/mol
- Remarks on result:
- other: pH 5
- H:
- 0 Pa m³/mol
- Remarks on result:
- other: pH 7
- H:
- 0 Pa m³/mol
- Remarks on result:
- other: pH 9
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- No. of instances for the following bonds were exceeded: hydrogen to carbon (aliphatic) bonds (39 identified, 27 in set), carbon to carbon bonds (16 identified, 9 in set) and carbon to nitrogen bonds (4 identified, 3 in set)
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using HENRYWIN (v3.20) Bond Method
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Substance name (as in EPISuite CAS inventory): 95-38-5
- SMILES: CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
- The QSAR was performed with the main constituent of this UVCB - Key result
- H:
- 0.001 Pa m³/mol
- Temp.:
- 25 °C
- Executive summary:
QPRF: HENRYWIN v3.20: Bond contribution method
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Degree of volatilisation of substances from the aquatic environment
Dependent variable
Henry’s Law Constant
3.2
Algorithm
(OECD Principle 2)Model or submodel name
HENRYWIN: Bond contribution method
Model version
v. 3.20
Reference to QMRF
Henry’s Law constant (HLC) using HENRYWIN v3.2: Estimation Accuracy (QMRF)
Predicted value (model result)
See “Results and discussion: Henry’s Law constant H”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- Bond contribution values
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight (range of test data set: 26.04 to 451.47 g/mol, mean: 144.64 g/mol) (On-Line HENRYWIN User’s Guide, Ch. 7.4 Estimation Domain and Appendix G)
Substance within range (350.59 g/mol)
2) Maximum number of instances of bond in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix D)
Exceeded
3) Maximum number of instances of correction factor in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix E)
Not exceeded
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, Appendix R.7.1-1 (Nov. 2012), measurement of HLC is not highly accurate, especially for very high or very low HLC values. The bond contribution method regarded by Altschuh et al. (1999) to produce the most reliable results with the exception of organochlorine pesticides. However, for some compounds, the method can yield a Henry's Law constant of 1.0x10-12atm*m3/mol or smaller. Numbers which are smaller than this value may be unrealistically low.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The compound is split into a summation of individual bonds which comprise the compound. The summation of these bonds (= bond contribution values) is set equal to LWPAC. Correction factors were developed to correct for polar interactions and other deviations from the regression curve, which are applied to members of some chemical classes.
References:
Altschuh, J.R., Bruggemann, H. Santl, G. Eichinger, and O.G. Piringer.1999. Henry’s law constants for a diverse set of organic chemicals: experimental determination and comparison of estimation methods. Chemosphere 39: 1871-87.
Identified number of bonds and correction factors for the current substance:
HLC Appendix D, Table D-1: Bond Contribution Values Derived by Least-Square Regression Analysis
Bond
Coefficient
ValueNo. Compounds
in Training Set
containing
the BondMaximum No.
of instances of
each Bond
occurring in any
single compoundComment
No. of instances
of each bond
found for the
current substanceC-H
-0.119677
284
27
Hydrogen bond
39
Cd-H
-0.100481
43
6
Hydrogen bond
2
O-H
3.23177
42
3
Hydrogen bond
1
C-C
0.116304
200
9
16
C-Cd
0.063454
27
3
2
C-N
1.300997
20
3
4
C-O
1.085473
83
4
1
Cd-Cd
0.099661
5
1
1
HLC Appendix D, Table D-2: Bond Contribution Values from a Subsequent Regression
Not applicable
HLC Appendix D, Table D-3: Additional Bond Contribution Values Used HENRYWIN
Bond
Coefficient Value
Source
Bond identified
C=N
0
based on limited pesticide data
1
HLC Appendix E, Table E-1: Bond Correction Factors Derived from the Original Regression
Not applicable
HLC Appendix E, Table E-2: Bond Correction Factors Derived from the Second Regression
Not applicable
HLC Appendix E, Table E-3: Bond Correction Factors Derived Individually
Not applicable
Referenceopen allclose all
The following input parameters were used for the calculation:
1. Test substance is a base
2. HLC of uncharged molecule: 5.67E-04 Pa·m³/mol (as estimated with the Bond Contribution Method (EPI Suite v4.11, 2014))
3. pKa: 12.33 (as estimated with SPARC v4.6).
The pKa of 12.33 indicates that this compound will exist almost entirely in the cation form in the environment.
Result table for Bond Contribution Method from HENRYWIN v3.20:
CLASS |
BOND CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
|
HYDROGEN |
39 |
Hydrogen to Carbon (aliphatic) Bonds |
|
-4.6674 |
HYDROGEN |
2 |
Hydrogen to Carbon (olefinic) Bonds |
|
-0.2010 |
HYDROGEN |
1 |
Hydrogen to Oxygen Bonds |
|
3.2318 |
FRAGMENT |
16 |
C-C |
|
1.8609 |
FRAGMENT |
2 |
C-Cd |
|
0.1269 |
FRAGMENT |
4 |
C-N |
|
5.2040 |
FRAGMENT |
1 |
C-O |
|
1.0855 |
FRAGMENT |
1 |
C=N |
Estimate |
0.0000 |
FRAGMENT |
1 |
Cd=Cd |
|
0.0000 |
RESULT |
|
Bond estimation method for LWAPC value |
|
6.641 |
HENRYs LAW CONSTANT at 25 °C |
5.60E-009 atm·m3/mole |
|||
2.29E-007 unitless |
||||
5.67E-004 Pa·m3/mole |
Description of key information
For 2-(2-heptadec-8-enyl-2-imidazolin-1-yl)ethanol (CAS 95-38-5) the Henry's Law constant is calculated to be 5.67E-04 Pa·m³/mole based on the Bond method. The pH-corrected constants (for dissociating substances) are calculated to be 2.65E-11 to 2.65E-07 Pa·m³/mole at pH values from 5 - 9. Substances with a Henry's Law constant of <100 Pa·m³/mole will not evaporate into the atmosphere from the water surface.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer:
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the main constituent of CAS 95-38-5(Q)SAR results were used for Henry's Law constant.The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
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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