Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 221-998-6 | CAS number: 3312-04-7
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from Computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: estimation
- Media:
- soil
- Specific details on test material used for the study:
- - Name ( IUPAC): 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene
- Name of test material (as cited in study report): 1,1'-(4-chlorobutylidene)bis[4-fluorobenzene]
- Molecular formula : C16H15ClF2
- Molecular weight : 280.743 g/mole
- Smiles notation : c1(C(c2ccc(cc2)F)CCCCl)ccc(cc1)F
- InChl: 1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2
- Substance type: Organic - Radiolabelling:
- not specified
- Test temperature:
- 25 deg C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 249 600 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimated via MCI method
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : Fc(ccc(c1)C(c(ccc(F)c2)c2)CCCCL)c1
CHEM :
MOL FOR: C16 H15 CL1 F2
MOL WT : 280.75
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.203
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.3972
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 5.3972
Estimated Koc: 2.496e+005 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Description of key information
The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 249 600
Additional information
Some different predicted data for Adsorption/ desorption endpoint of target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-
has been studied and their results are summarized as below.
In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017, the Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a very strong sorption to soil and sediment.
Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). The Soil Adsorption Coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no.3312 -04 -7) was estimated as Koc 23109 (log Koc= 4.3637). This log Koc value indicates that the 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a strong sorption to soil and sediment.
Next prediction done using Sci Finder database ( American Chemical Society ( ACS) 2017). Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value at pH 1-10 and temperature 25 °C. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 1-10 and temperature 25 °C was estimated to be 26600 (log koc: 4.424). This Koc value at pH 1-10 and temperature 25 °C indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has very strong sorption to soil and sediment.
And by using Chemspider - ACD/PhysChem Suite 2017.Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 5.5 and pH 7.4 was estimated to be 14290 (log koc:4.1550). This Koc value at pH 5.5 and pH 7.4 indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has strong sorption to soil and sediment.
One more prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS no.3312 -04 -7) was estimated to be 23800 L/kg (log Koc = 4.3765) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a stronge sorption to soil and sediment.
By compiling all the results of predicted data stated above (from EPI suite, ACD labs, SciFinder, and ChemSpider database ,2017) for target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) it can be concluded that the Koc value ranges from 14290.28 to 249600 and log koc ranges from 4.1550 to 5.3972. These log Koc values indicate that the target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) has strong to very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
[LogKoc: 5.3972]
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.