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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 9153843  CAS number: 
 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 physicochemical information
 Additional physicochemical 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
 Shortterm toxicity to fish
 Longterm toxicity to fish
 Shortterm toxicity to aquatic invertebrates
 Longterm 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:
 key 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 adequate and reliable documentation / justification
 Justification for type of information:
 QSAR prediction from a wellknown and acknowledged tool.
 Qualifier:
 according to guideline
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The bioconcentration factor (BCF) was calculated for the test substance using the BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB, the BCF values were estimated for individual constituents using SMILES codes as the input parameter.
 Key result
 Type:
 BCF
 Value:
 ca. 18.18 L/kg
 Basis:
 whole body w.w.
 Calculation basis:
 other: BCF Regression based methodology
 Remarks on result:
 other: Low bioaccumulation potential (Log BCF= 1.26)
 Key result
 Type:
 BCF
 Value:
 ca. 7.1 L/kg
 Basis:
 whole body w.w.
 Calculation basis:
 other: ArnotGobas BCFBAF method
 Remarks on result:
 other: Low Bioaccumulation potential (Log BCF= 0.85)
 Validity criteria fulfilled:
 not applicable
 Conclusions:
 The BCF values for test substance were predicted using regressionbased method and Arnotgobas based method of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), to be 18.18 L/Kg w/w (Log BCF= 1.26) and 7.10 L/Kg w/w (Log BCF= 0.85), respectively.
 Executive summary:
The bioaccumulation factor of the test substance, C810 MIPA, was estimated using both regression based and ArnotGobas BCFBAF sub models of BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regressionbased equation for nonionic compounds, the predicted BCF values for the constituents were estimated to be in the range of 3.16 to 120.5 L/kg ww. Similarly, using the ArnotGobas BAFBCF submodel, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to range from 1.05 to 30.01 L/kg ww (US EPA, 2019). As all constituents were within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any). Therefore, the weighted average BCF value was calculated as 18.18 L/Kg w/w (Log BCF= 1.26) and 7.10 L/Kg w/w (Log BCF= 0.85), using regression based and Arnotgobasbased methods, respectively. All the constituents were within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential.
Reference
Predicted value:
The estimated BCF values for the different constituents using the regressionbased equation and ArnotGobas methods were as follows:
Table 1: BCF predictions: Regressionbased method
Constituents/Carbon chain length* 
Mean/adjusted conc 
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) 
BCF 
BCF * xi 
Domain evaluation 
C6 
5 
0.055745358 
3.162 
0.176266821 
MW(ID), Log KOW (ID), instances of correction factor (NA) 
C8 
55 
0.527757427 
6.094 
3.216153759 
MW(ID), Log KOW (ID), instances of correction factor (NA) 
C10 
45 
0.378977051 
27.1 
10.27027809 
MW(ID), Log KOW (ID), instances of correction factor (NA) 
C12 
5 
0.037520164 
120.5 
4.521179796 
MW(ID), Log KOW (ID), instances of correction factor (ID) 



BCF= 
18.18 




Log BCF 
1.26 

*Glycerol or MIPA residues have not been considered for the QSAR prediction
Table 2: BCF predictions: ArnotGobas BAFBCF Method
Constituents/Carbon chain length* 
Mean/adjusted conc 
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) 
BCF 
BCF * xi 
Domain evaluation 
C6 
5 
0.055745358 
1.054 
0.058755607 
ID  Log Kow, ID  structural domain (nonionic and not a pigment, dye, or perfluorinated substance). 
C8 
55 
0.527757427 
2.771 
1.46241583 
ID  Log Kow, ID  structural domain (nonionic and not a pigment, dye, or perfluorinated substance). 
C10 
45 
0.378977051 
11.74 
4.44919058 
ID  Log Kow, ID  structural domain (nonionic and not a pigment, dye, or perfluorinated substance). 
C12 
5 
0.037520164 
30.01 
1.12598013 
ID  Log Kow, ID  structural domain (nonionic and not a pigment, dye, or perfluorinated substance). 



BCF= 
7.10 




Log BCF 
0.85 

*Glycerol or MIPA residues have not been considered for the QSAR prediction
BCF predicted results
SMILES : O=C(NCC(O)C)CCCCC
CHEM : C6
MOL FOR: C9 H19 N1 O2
MOL WT : 173.26
 BCFBAF v3.01 
Summary Results:
Log BCF (regressionbased estimate): 0.50 (BCF = 3.16 L/kg wetwt)
Biotransformation HalfLife (days) : 0.0108 (normalized to 10 g fish)
Log BAF (ArnotGobas upper trophic): 0.02 (BAF = 1.05 L/kg wetwt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 0.71
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 0.71
Equation Used to Make BCF estimate:
Log BCF = 0.50
Correction(s): Value
Correction Factors Not Used for Log Kow < 1
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wetwt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
++++
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  Linear C4 terminal chain [CCCCH3]  0.0341  0.0341
Frag  1  Aliphatic alcohol [OH]  0.0616  0.0616
Frag  1  Amide [C(=O)N or C(=S)N]  0.5952  0.5952
Frag  2  Methyl [CH3]  0.2451  0.4902
Frag  5  CH2 [linear]  0.0242  0.1209
Frag  1  CH [linear]  0.1912  0.1912
L Kow *  Log Kow = 0.71 (KowWin estimate)  0.3073  0.2189
MolWt *  Molecular Weight Parameter   0.4443
Const *  Equation Constant   1.5371
============+============================================+=========+=========
RESULT  LOG Bio HalfLife (days)   1.9652
RESULT  Bio HalfLife (days)   0.01083
NOTE  Bio HalfLife Normalized to 10 g fish at 15 deg C 
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 63.98 /day (10 gram fish)
kM (Rate Constant): 35.98 /day (100 gram fish)
kM (Rate Constant): 20.23 /day (1 kg fish)
kM (Rate Constant): 11.38 /day (10 kg fish)
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.023 (BCF = 1.054 L/kg wetwt)
Estimated Log BAF (upper trophic) = 0.023 (BAF = 1.054 L/kg wetwt)
Estimated Log BCF (mid trophic) = 0.040 (BCF = 1.097 L/kg wetwt)
Estimated Log BAF (mid trophic) = 0.040 (BAF = 1.097 L/kg wetwt)
Estimated Log BCF (lower trophic) = 0.042 (BCF = 1.103 L/kg wetwt)
Estimated Log BAF (lower trophic) = 0.042 (BAF = 1.103 L/kg wetwt)
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.160 (BCF = 1.444 L/kg wetwt)
Estimated Log BAF (upper trophic) = 0.162 (BAF = 1.452 L/kg wetwt)
SMILES : O=C(NCC(O)C)CCCCCCC
CHEM : C8
MOL FOR: C11 H23 N1 O2
MOL WT : 201.31
 BCFBAF v3.01 
Summary Results:
Log BCF (regressionbased estimate): 0.78 (BCF = 6.09 L/kg wetwt)
Biotransformation HalfLife (days) : 0.0206 (normalized to 10 g fish)
Log BAF (ArnotGobas upper trophic): 0.44 (BAF = 2.77 L/kg wetwt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 1.69
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.69
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 = 0.785 (BCF = 6.094 L/kg wetwt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
++++
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  Linear C4 terminal chain [CCCCH3]  0.0341  0.0341
Frag  1  Aliphatic alcohol [OH]  0.0616  0.0616
Frag  1  Amide [C(=O)N or C(=S)N]  0.5952  0.5952
Frag  2  Methyl [CH3]  0.2451  0.4902
Frag  7  CH2 [linear]  0.0242  0.1693
Frag  1  CH [linear]  0.1912  0.1912
L Kow *  Log Kow = 1.69 (KowWin estimate)  0.3073  0.5207
MolWt *  Molecular Weight Parameter   0.5162
Const *  Equation Constant   1.5371
============+============================================+=========+=========
RESULT  LOG Bio HalfLife (days)   1.6869
RESULT  Bio HalfLife (days)   0.02056
NOTE  Bio HalfLife Normalized to 10 g fish at 15 deg C 
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 33.71 /day (10 gram fish)
kM (Rate Constant): 18.96 /day (100 gram fish)
kM (Rate Constant): 10.66 /day (1 kg fish)
kM (Rate Constant): 5.994 /day (10 kg fish)
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.443 (BCF = 2.771 L/kg wetwt)
Estimated Log BAF (upper trophic) = 0.443 (BAF = 2.771 L/kg wetwt)
Estimated Log BCF (mid trophic) = 0.442 (BCF = 2.766 L/kg wetwt)
Estimated Log BAF (mid trophic) = 0.442 (BAF = 2.766 L/kg wetwt)
Estimated Log BCF (lower trophic) = 0.433 (BCF = 2.711 L/kg wetwt)
Estimated Log BAF (lower trophic) = 0.433 (BAF = 2.711 L/kg wetwt)
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.791 (BCF = 6.183 L/kg wetwt)
Estimated Log BAF (upper trophic) = 0.798 (BAF = 6.284 L/kg wetwt)
SMILES : O=C(NCC(O)C)CCCCCCCCC
CHEM : C10
MOL FOR: C13 H27 N1 O2
MOL WT : 229.37
 BCFBAF v3.01 
Summary Results:
Log BCF (regressionbased estimate): 1.43 (BCF = 27.1 L/kg wetwt)
Biotransformation HalfLife (days) : 0.039 (normalized to 10 g fish)
Log BAF (ArnotGobas upper trophic): 1.07 (BAF = 11.7 L/kg wetwt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.68
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.68
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 = 1.433 (BCF = 27.1 L/kg wetwt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
++++
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  Linear C4 terminal chain [CCCCH3]  0.0341  0.0341
Frag  1  Aliphatic alcohol [OH]  0.0616  0.0616
Frag  1  Amide [C(=O)N or C(=S)N]  0.5952  0.5952
Frag  2  Methyl [CH3]  0.2451  0.4902
Frag  9  CH2 [linear]  0.0242  0.2177
Frag  1  CH [linear]  0.1912  0.1912
L Kow *  Log Kow = 2.68 (KowWin estimate)  0.3073  0.8226
MolWt *  Molecular Weight Parameter   0.5882
Const *  Equation Constant   1.5371
============+============================================+=========+=========
RESULT  LOG Bio HalfLife (days)   1.4086
RESULT  Bio HalfLife (days)   0.03903
NOTE  Bio HalfLife Normalized to 10 g fish at 15 deg C 
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 17.76 /day (10 gram fish)
kM (Rate Constant): 9.987 /day (100 gram fish)
kM (Rate Constant): 5.616 /day (1 kg fish)
kM (Rate Constant): 3.158 /day (10 kg fish)
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.070 (BCF = 11.74 L/kg wetwt)
Estimated Log BAF (upper trophic) = 1.070 (BAF = 11.74 L/kg wetwt)
Estimated Log BCF (mid trophic) = 1.111 (BCF = 12.9 L/kg wetwt)
Estimated Log BAF (mid trophic) = 1.111 (BAF = 12.9 L/kg wetwt)
Estimated Log BCF (lower trophic) = 1.113 (BCF = 12.98 L/kg wetwt)
Estimated Log BAF (lower trophic) = 1.113 (BAF = 12.98 L/kg wetwt)
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.713 (BCF = 51.59 L/kg wetwt)
Estimated Log BAF (upper trophic) = 1.743 (BAF = 55.3 L/kg wetwt)
SMILES : O=C(NCC(O)C)CCCCCCCCCCC
CHEM : C12
MOL FOR: C15 H31 N1 O2
MOL WT : 257.42
 BCFBAF v3.01 
Summary Results:
Log BCF (regressionbased estimate): 2.08 (BCF = 121 L/kg wetwt)
Biotransformation HalfLife (days) : 0.0741 (normalized to 10 g fish)
Log BAF (ArnotGobas upper trophic): 1.48 (BAF = 30 L/kg wetwt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.66
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.66
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 = 2.081 (BCF = 120.5 L/kg wetwt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
++++
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  Linear C4 terminal chain [CCCCH3]  0.0341  0.0341
Frag  1  Aliphatic alcohol [OH]  0.0616  0.0616
Frag  1  Amide [C(=O)N or C(=S)N]  0.5952  0.5952
Frag  2  Methyl [CH3]  0.2451  0.4902
Frag  11  CH2 [linear]  0.0242  0.2661
Frag  1  CH [linear]  0.1912  0.1912
L Kow *  Log Kow = 3.66 (KowWin estimate)  0.3073  1.1245
MolWt *  Molecular Weight Parameter   0.6601
Const *  Equation Constant   1.5371
============+============================================+=========+=========
RESULT  LOG Bio HalfLife (days)   1.1303
RESULT  Bio HalfLife (days)   0.07408
NOTE  Bio HalfLife Normalized to 10 g fish at 15 deg C 
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 9.357 /day (10 gram fish)
kM (Rate Constant): 5.262 /day (100 gram fish)
kM (Rate Constant): 2.959 /day (1 kg fish)
kM (Rate Constant): 1.664 /day (10 kg fish)
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.477 (BCF = 30.01 L/kg wetwt)
Estimated Log BAF (upper trophic) = 1.477 (BAF = 30.01 L/kg wetwt)
Estimated Log BCF (mid trophic) = 1.584 (BCF = 38.38 L/kg wetwt)
Estimated Log BAF (mid trophic) = 1.584 (BAF = 38.38 L/kg wetwt)
Estimated Log BCF (lower trophic) = 1.612 (BCF = 40.96 L/kg wetwt)
Estimated Log BAF (lower trophic) = 1.614 (BAF = 41.11 L/kg wetwt)
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.682 (BCF = 480.7 L/kg wetwt)
Estimated Log BAF (upper trophic) = 2.883 (BAF = 764.6 L/kg wetwt)
Description of key information
Key value for chemical safety assessment
 BCF (aquatic species):
 7.1 L/kg ww
Additional information
The bioaccumulation factor of the test substance, C810 MIPA, was estimated using both regression based and ArnotGobas BCFBAF submodels of the BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regressionbased equation for nonionic compounds, the predicted BCF values for the constituents were estimated to be in the range of 3.16 to 120.5 L/kg ww. Similarly, using the ArnotGobas BAFBCF submodel which uses mitigating factors (e.g., growth dilution and metabolic biotransformation), the predicted upper trophic BCF value for the constituents was predicted to range from 1.05 to 30.01 L/kg ww (US EPA, 2019). As all constituents were within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any). Therefore, the weighted average BCF value was calculated as 18.18 L/Kg w/w (Log BCF= 1.26) and 7.10 L/Kg w/w (Log BCF= 0.85), using regression based and ArnotGobasbased methods, respectively. All the constituents were within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential.
The weighted average ArnotGobas value (BCF = 7.1 L/kg ww) was retained for risk assessment purposes since this method takes into account mitigating factors (e.g., growth dilution and metabolic biotransformations).
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.