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EC number: 209-836-2 | CAS number: 594-36-5
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-01-23
- 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:
- 1. SOFTWARE
ECOSAR v 1.00
2. MODEL
ECOSAR v.1.00, EPI Suite v4.10 developed by US EPA (©2000-2011)
Neutral Organics
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS No. 594-36-5, further input logKow =2.52, water solubility=329 mg/L, MP= -73.5°C.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Green Algae, 96 h, EC50, Neutral Organics
- Unambiguous algorithm: Log 96-h EC50 (mmol/L) = -0.6271 log Kow + 0.5687. LC50 in millimoles per liter, to convert multiply by molecular weight.
- Defined domain of applicability: The green algae 96-h EC50 values used to develop this SAR were measured and the octanol water partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). To fall within the apllicability domain, the substance must be a solvent, non-reactive, non-ionizable neutral organic compound eg. alkyl halides. Furthermore the substance must have a logKow of maximal 6.4 and a maximum molecular weight of 1000. Limitations: If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water solubility by 10X, no effects at saturation are predicted.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Coefficient of Determination (R2) = 0.5956, N = 51 + 11-
- Mechanistic interpretation: The green algae 96-h EC50 values used to develop this SAR were measured and the octanol water partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The (Q)SAR model is for neutral organics.
5. APPLICABILITY DOMAIN
- Descriptor domain: The substance has a logKow below 6.4, the molecular weight is 106.60 (below 1000) and belongs to the group of alkyl halides.
- Structural and mechanistic domains: Neutral organics
- Similarity with analogues in the training set: Alkyl halides are covered in the trainings set.
- Other considerations (as appropriate): The experimental logKow of 2.52, MP of -73.5 °C and water solubility of 329 mg/L has been used in the QSAR model.
6. ADEQUACY OF THE RESULT
ECOSAR v.1.00 is a well-accepted (Q)SAR model for prediction of aquatic ecotox. The substance falls in the application domain of this model. The data will be used in a weight-of-evidene approach.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECOSAR Program v.1.00 in EPI Suite v.4.10
- Principles of method if other than guideline:
- (Q)SAR estimation by ECOSAR v.1.00, EPI Suite v.4.10, developed by US EPA (©2000-2011).
Test material
- Reference substance name:
- 2-chloro-2-methylbutane
- EC Number:
- 209-836-2
- EC Name:
- 2-chloro-2-methylbutane
- Cas Number:
- 594-36-5
- Molecular formula:
- C5H11Cl
- IUPAC Name:
- 2-chloro-2-methylbutane
Constituent 1
- Specific details on test material used for the study:
- SMILES : C(CC)(CL)(C)C
CAS Num: 000594-36-5
MOL FOR: C5 H11 CL1
MOL WT : 106.60
Log Kow: 2.52 (User entered)
Melt Pt: -73.50 deg C
Wat Sol: 329 mg/L (measured)
Study design
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
Results and discussion
Effect concentrations
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 10.379 mg/L
- Conc. based on:
- test mat.
- Remarks on result:
- other: (Q)SAR estimation
- Details on results:
- If the log Kow of the chemical is greater than 6.4, or if the compound is solid and the EC50 exceeds the water solubility by 10X, no effects at saturation are predicted for these endpoints.
Maximum LogKow: 6.4 (Green Algae EC50)
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- The QSAR model fulfil the validity criteria.
- Conclusions:
- A LC50 of 10.379 mg/L for green algae (96 h) was predicted using the QSAR prediction programm ECOSAR v.1.00.
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