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EC number: 208-066-4 | CAS number: 507-20-0
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.35
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The logPow of the hydrolysis product of the test item was reported to be 0.35 at 20 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-03-21
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- Pow
- Temp.:
- 20 °C
- Remarks on result:
- not determinable
- Details on results:
- During the water solubility experiments the two phase system of test item/water had changed into one phase. In the subsequent GC analysis of aliquots of the water solubility experiments the test item specific signal at 3.2 min could not be detected anymore. Instead of this a delayed signal at 3.4 min was found. According to literature the test item hydrolyzes with a half-value time of (t05) = 109 s into t-butanol. Therefore as reference pure t-butanol was dissolved in methanol and analyzed with the identical GC method as the present test item. Because of corresponding retention times of t-butanol and the hydrolysis product of the water solubility experiments of around 3.4 min, it was assumed that the test item undergoes hydrolysis during the water solubility experiments. Another indication of a hydrolysis of the test item into t-butanol and hydrochloric acid was the low pH value of 0.7 measured after the water solubility experiments. Therefore the determination of the logPow of the test item is technically not feasible due to fast hydrolysis.
- Conclusions:
- The measurement of the logPow of the tests item is technically not feasible as the test item undergoes fast hydrolysis in contact with water.
- Executive summary:
The water solubility of the test item was investigated according to OECD 105 using the shake flask method with GC analysis. During the water solubility experiments the two phase system of test item/water had changed into one phase. In the subsequent GC analysis of aliquots of the water solubility experiments the test item could not be detected anymore but another signal was detected. Therefore as reference pure t-butanol was dissolved in methanol and analyzed with the identical GC method as the present test item. Because of corresponding retention times of t-butanol and the hydrolysis product of the water solubility experiments, it was assumed that the test item undergoes hydrolysis during the water solubility experiments. Another indication of a hydrolysis of the test item into t-butanol and hydrochloric acid was the low pH value of 0.7 measured after the water solubility experiments. Therefore, in accordance with REACH Annex VII column 2, the determination of the logPow of the test item is technically not feasible due to fast hydrolysis.
- Endpoint:
- partition coefficient
- 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 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
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C(CL)(C)(C)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.45
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 2.45 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 2.45 at 25 °C (EPI Suite, 2014).
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.
Referenceopen allclose all
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 2.45
SMILES : C(CL)(C)(C)C
CHEM : T-BUTYL CHLORIDE
MOL FOR: C4 H9 CL1
MOL WT : 92.57
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3[aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
1 |
-CL [chlorine, aliphatic attach] |
0.3102 |
0.3102 |
Frag |
1 |
-tert Carbon[3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 2.4487
Description of key information
The logPow was determied to be 2.45 at 20 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.45
- at the temperature of:
- 20 °C
Additional information
Weight of evidence
In a weight of evidence approach the available date of the test item were evaluated. In the course of the investigation of the water solubility of the substance, the decomposition of the test item was observed. The test item decomposes rapidly in contact with water. Therefore, the determination of the log Pow was technically not possible. Tert-butanol was identified as hydrolysis product of the test item. Hansch et al, reported the logPow of tert-butanol to be 0.35 at 20 °C. In addition, QSAR estimation for the test item was conducted. The logPow was estimated to be 2.45. The logPow of the test item was regarded as worst case and thus, was used as key value.
Data waiving [reference 4.7-1]
In accordance with REACH Annex VII column 2, the study does not need to be conducted as the test item decompose (hydrolyse) fast in contact with water.
Study results [reference 4.7-2]
The water solubility of the test item was investigated according to OECD 105 using the shake flask method with GC analysis. During the water solubility experiments the two phase system of test item/water had changed into one phase. In the subsequent GC analysis of aliquots of the water solubility experiments the test item could not be detected anymore but another signal was detected. Therefore as reference pure t-butanol was dissolved in methanol and analyzed with the identical GC method as the present test item. Because of corresponding retention times of t-butanol and the hydrolysis product of the water solubility experiments, it was assumed that the test item undergoes hydrolysis during the water solubility experiments. Another indication of a hydrolysis of the test item into t-butanol and hydrochloric acid was the low pH value of 0.7 measured after the water solubility experiments. Therefore, in accordance with REACH Annex VII column 2, the determination of the logPow of the test item is technically not feasible due to fast hydrolysis.
QSAR estimation [reference 4.7-3]
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 2.45 at 25 °C (EPI Suite, 2014).
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.
Publication Hansch et al [reference 4.7-4]
In the course of the development of QSAR models by Hansch et al, the test item 2-methyl-2-Propanol was investigated. The logPow was determined using the shake flask method and GC analysis. The logPow was determined to be 0.35 at 20 °C.
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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