trisodium 3-[{3-[bis(2-carboxylatoethyl)amino]propyl}(C12-18-(even numbered) and C18-(unsaturated) alkyl)amino]propanoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance has a low potential for bioaccumulation based on log Kow <=3

Principles of method if other than guideline:

QSAR calculation included

BCFBAF Program (v3.01) Results:

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SMILES : CCCCCCCCCCCCCN(C(C)C(=O)(O))CCCN(C(C)C(=O)(O))(C(C)C(=O)(O))

CHEM   : Sodium cocopropylenediamine propionate (CAS no.: 2136366-30-6)

MOL FOR: C25 H48 N2 O6

MOL WT : 472.67

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

 Log BCF (regression-based estimate):  0.50  (BCF = 3.16 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.00253  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  0.82  (BAF = 6.56 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  3.53

Equation Used to Make BCF estimate:

  Log BCF = 0.50 (Ionic; Log Kow dependent)

  Estimated Log BCF =  0.500  (BCF = 3.162 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  1  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.0341

Frag |  2  |  Tertiary amine                            | -0.7829 | -1.5658

Frag |  4  |  Methyl  [-CH3]                            |  0.2451 |  0.9804

Frag | 15  |  -CH2-  [linear]                           |  0.0242 |  0.3628

Frag |  3  |  -CH-   [linear]                           | -0.1912 | -0.5737

L Kow|  *  |  Log Kow =   3.53 (KowWin estimate)        |  0.3073 |  1.0835

MolWt|  *  |  Molecular Weight Parameter                |         | -1.3812

Const|  *  |  Equation Constant                         |         | -1.5371

============+============================================+=========+=========

  RESULT   |        LOG Bio Half-Life (days)            |         | -2.5969

  RESULT   |            Bio Half-Life (days)            |         | 0.00253

  NOTE     |  Bio Half-Life Normalized to 10 g fish at 15 deg C   |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant):  50 /day (10 gram fish) **

kM (Rate Constant):  28.12 /day (100 gram fish) **

kM (Rate Constant):  15.81 /day (1 kg fish) **

kM (Rate Constant):  8.891 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  50 /day  is recommended/applied for 10 g fish

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) =  0.817  (BCF = 6.559 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.817  (BAF = 6.559 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  0.933  (BCF = 8.578 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  0.933  (BAF = 8.578 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  0.968  (BCF = 9.297 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  0.969  (BAF = 9.307 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) =  2.551  (BCF = 355.4 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  2.708  (BAF = 511 L/kg wet-wt)

Description of key information

Sodium cocopropylenediamine propionate is an amphoteric surfactants with a very high water solubility of 356 g/L and a low calculated octanol water partition coefficientof -2.74 indicating that this substance has a low lipophilicity and related low bioaccumulation potential. Based on the chemical structure sorption to soil, sediment and sludge will be moderate. A sorption/desorption study is currently running.

Sodium cocopropylenediamine propionate was found to be readily biodegradable and together with the low lipophilicity, this substance is not expected to accumulate in the food chain.