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EC number: 222-179-6 | CAS number: 3378-72-1
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- 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 limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
- Principles of method if other than guideline:
- Estimated data are obtained from BCFBAF v3.01, a model within EPI Suite v4.10, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Specific details on test material used for the study:
- CAS Number: 3378-72-1
SMILES Notation : N(C(C)(C)C)Cc(cccc1)c1
Chemical name : Benzenemethanamine, N-(1,1-dimethylethyl)-
Molecular Formula: C11 H17 N1
Molecular weight: 163.26 - Type:
- BCF
- Value:
- 37.9 L/kg
- Basis:
- other: wet weight
- Type:
- BAF
- Value:
- 61 L/kg
- Basis:
- other: wet weight
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : N(C(C)(C)C)Cc(cccc1)c1
CHEM : Benzenemethanamine, N-(1,1-dimethylethyl)-
MOL FOR: C11 H17 N1
MOL WT : 163.26
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.58 (BCF = 37.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.553 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.79 (BAF = 61 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.90
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 1.579 (BCF = 37.91 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.4067 | 0.4067
Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 2.90 (KowWin estimate) | 0.3073 | 0.8905
MolWt| * | Molecular Weight Parameter | | -0.4187
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.2572
RESULT | Bio Half-Life (days) | | 0.5531
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 1.253 /day (10 gram fish)
kM (Rate Constant): 0.7047 /day (100 gram fish)
kM (Rate Constant): 0.3963 /day (1 kg fish)
kM (Rate Constant): 0.2228 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.785 (BCF = 61.02 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.785 (BAF = 61.02 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.667 (BCF = 46.43 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.667 (BAF = 46.45 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.623 (BCF = 42.02 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.624 (BAF = 42.1 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.930 (BCF = 85.12 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.976 (BAF = 94.64 L/kg wet-wt)
Description of key information
Key value for chemical safety assessment
Additional information
A prediction of the bioconcentration factor (BCF) and the bioaccumulation factor (BAF) of the substance were obtained from BCFBAF v3.01, a model contained within EPI Suite, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps. The model predicted a BCF of 37.9 L/kg w.w. and a BAF of 61 L/Kg w.w. in fish. Therefore, the substance does not appear to pose a concern for bioaccumulation and food chain exposures.
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