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EC number: 309-798-8 | CAS number: 101012-97-9
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
Description of key information
The substance is not readily biodegradable (according to OECD criteria).
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Parent compound:
The test item (CAS 101012-97-9) was found to be not readily biodegradable (0% degradation in 28 d based on O2 consumption) following exposure in two Manometric Respirometry Tests (OECD 301F; BASF, 1986; BASF, 2011).
Di-tridecylamine, branched and linear (CAS 101012-97-9) is a mixture of (predominantly) di-alkyl amines with varying alkyl-chain length in a range between C24 and C27. The main fraction consists of isomers of di-tridecylamines (C26H55N). Secondary fractions were detected to have chain lengths of C13 and C39. The following structures and relative fractions were proposed:
Table 1: Composition of DTDA (CAS 101012-97-9) according to analytical report 17Y36412 (BASF SE, 2017)
Isomers | Quantity |
Secondary fraction: Isomers of tridecyl amines |
|
Isomers of C13H29N | 0.9 % |
Main fraction: Homologues of Dialkyl amines |
|
Isomers of C24H51N | < 0.1 % |
Isomers of C25H53N | 0.4 – 0.5 % |
Isomers of C26H55N | 92 – 94 % |
Isomers of C27H57N | 0.25 – 0.35 % |
Secondary fraction: Homologues of trialkyl amines |
|
Isomers of C39H79N and C39H81N | < 5.2 % |
Predicted metabolites:
The biodegradability and the potentially forming metabolites of the Substance were predicted using the QSAR model CATALOGIC 301C v11.16 (December 2019; available in OASIS Catalogic v.5.14.1.5) for the isomer C26H55N, which represents the isomer with the highest percentage of the Substance (92 to 94%). In order to take account of the effect of linear and branched structures, a linear isomer (CAS 5910 -75 -8) and a highly branched molecule (no CAS, SMILES:CCCC(CNCC(CCC)CC(CC)CC(C)C)CC(CC)CC(C)C) were used for the prediction. Both isomers were completely within the applicability domain of the model (BASF SE; 2020).
For the screening assessment of the metabolites’ persistence, the CATALOGIC 301C model also predicted the ready biodegradability of the metabolites. The evaluation of the bioaccumulation potential of the relevant metabolites (> 0.1% of parent molecule) was based on the predicted log Kow by the CATALOGIC 301C model. In addition, the BCF base-line model v04.11 (November 2019; available in OASIS Catalogic v.5.14.1.5; see IUCLID Ch. 5.3.1) was used to predict the BCF for the relevant metabolites. The relevant metabolites with the predicted quantity, BOD (% in 28 d), log Kow, and BCF are summarized in Table 2 and Table 3.
The linear isomer of C26H55N was predicted to be readily biodegradable (72% BOD of ThOD in 28 d), while the branched isomer of C26H55N failed the criterion for ready biodegradability (51% BOD of ThOD in 28 d). In case of the linear isomer 51 metabolites were predicted with 4 metabolites with a fraction of > 0.001 mol/mol parent, which is equivalent to > 0.1%. All four metabolites were predicted to be readily biodegradable (63–76% BOD of ThOD in 28 d; Table 2). Therefore, the relevant metabolites of the linear isomer are assessed to be neither P nor vP.
Table 2: QSAR prediction for CAS 101012-97-9 (isomer: C26H55N, linear) using CATALOGIC 301C v11.16 – December 2019 (OASIS CATALOGIC v5.14.1.5; only metabolites with a quantity > 0.001 mol/mol parent (> 0.1%) after 28 d are listed; metabolite no: according to (Q)SAR model Catalogic v11.16 – December 2019 (OASIS CATALOGIC v5.14.1.5))
# | Metabolite | Name (CAS No., Smiles) | Quantity | BOD prediction | LogKow | BCF |
parent | 1 | Tridecanamine, N-tridecyl-, branched and linear: C26H54-NH, linear (CCCCCCCCCCCCCNCCCCCCCCCCCCC) | 0.0662 | 72 | 11.61 | 7.1 |
1 | 27 | Tridecylamine (CAS 2869-34-3; CCCCCCCCCCCCCN) | 0.27 | 73 | 5.26 | 1549 |
2 | 51 | 3-(Tridecylammonio) propanoate (CCCCCCCCCCCCCNCCC(O)=O) | 0.0997 | 76 | 2.266 | 4.68 |
3 | 54 | Ethylamine (CAS 75-04-7; CCN) | 0.0340 | 63 | -0.15 | 3.39 |
4 | 52 | N-Ethyl-1-tridecanamine (CAS 59570-06-8; CCCCCCCCCCCCCNCC) | 0.0297 | 74 | 6.21 | 398 |
The number of metabolites was higher for the branched isomer (n = 95) with 24 reaching a quantity of > 0.001 mol/mol parent (Table 3). Four of the relevant metabolites are predicted to be readily biodegradable. The remaining 20 relevant metabolites reach a BOD between 35 to 56% BOD of ThOD in 28 d and should be regarded as not readily biodegradable.
Therefore, the metabolites are assessed to be potentially P/vP from a precautionary point of view, but they do not meet the criteria for B/vB substances (BCF values < 2000 L/kg, see IUCLID Ch. 5.3.1).
Besides QSAR modelling, the relevant degradation products were also checked if they were registered under the REACH Regulation 1907/2006. None of the substances were registered in the ECHA disseminated database.
It can be concluded that none of the predicted and relevant metabolites meet the criteria for P/vP as well as B/vB substances; therefore, they are not PBT and not vPvB.
Table3:QSAR prediction for CAS 101012-97-9 (isomer: C26H55N, branched) using CATALOGIC 301C v11.16 – December 2019 (OASIS CATALOGIC v5.14.1.5; only metabolites with a quantity > 0.001 mol/mol parent (> 0.1%) after 28 d are listed; metabolites with a BOD of < 60% (nRBD) and log Kow > 3 are highlighted by bold type; metabolite no: according to (Q)SAR model Catalogic v11.16 – December 2019 (OASIS CATALOGIC v5.14.1.5))
# | Metabolite | Name (CAS No, Smiles) | Quantity | BOD prediction | LogKow | BCF |
parent | 1 | Tridecanamine, N-tridecyl-, branched and linear: C26H54-NH, branched (CCCC(CC(CC)CC(C)C)CNCC(CCC)CC(CC)CC(C)C) | 5.20E-05 | 51 | 11.17 | 7.2 |
1 | 16 | CCC(CCCNCC(CC(CC)CC(C)C)C(O)=O)CC(C)C | 0.1681 | 49 | 4.35 | 5.5 |
2 | 23 | 2-Ethyl-4-methylpentanoic acid (CAS 108-81-6; CCC(CC(C)C)C(O)=O) | 0.1427 | 39 | 2.89 | 4.57 |
3 | 55 | (2S,4S)-2-(Aminomethyl)-4-ethyl-6-methylheptanoic acid (CAS 849487-76-9; CCC(CC(C)C)CC(CN)C(O)=O) | 0.1403 | 43 | -0.38 | 3.47 |
4 | 24 | (2Z)-2-Ethyl-4-methyl-2-pentenoic acid (CCC(=CC(C)C)C(O)=O) | 0.1241 | 67 | 2.80 | 12.3 |
5 | 36 | CCC(CCCN)CC(C)C | 0.1148 | 43 | 3.63 | 107.15 |
6 | 25 | (2S,3S)-2-Ethyl-3-hydroxy-4-methylpentanoic acid (CAS 73199-02-7; CCC(C(O)C(C)C)C(O)=O) | 0.1079 | 65 | 1.35 | 3.09 |
7 | 27 | (2R,3S)-3-Hydroxy-4-methyl-2-vinylpentanoic acid (CAS 458523-92-7; CCC(C(=O)C(C)C)C(O)=O) | 0.09375 | 56 | 0.84 | 3.09 |
8 | 15 | CCC(CC(C)C)CC(CNCC(CC(CC)CC(C)C)C(O)=O)C(O)=O | 0.06011 | 42 | 2.95 | 5.25 |
9 | 17 | CCC(CCCNCCCC(CC)CC(C)C)CC(C)C | 0.05012 | 47 | 8.37 | 16.21 |
10 | 8 | CCCC(CC(CC)CC(C)C)CNCC(CC(CC)CC(C)C)C(O)=O | 0.01192 | 48 | 5.75 | 6.61 |
11 | 46 | CCC(CC(C)C)CC(C(O)=O)C(O)=O | 0.01037 | 67 | 2.46 | 4.07 |
12 | 39 | CCCC(CC(CC)CC(C)C)C(O)=O | 0.007628 | 46 | 5.27 | 40.74 |
13 | 48 | CCCC(CC(CC)CC(C)C)CN | 0.007628 | 62 | 5.03 | 467.74 |
14 | 84 | CCC(CC(C)C)CC(CNCCC(O)=O)C(O)=O | 0.004622 | 46 | -0.76 | 3.71 |
15 | 73 | CCC(CC(C)C)CC(CNCC(CC(CC)CC(C)C(O)=O)C(O)=O)C(O)=O | 0.002876 | 35 | 1.71 | 5.12 |
16 | 74 | CCC(CC(C)C)CC(CNCC(CC(CC)C=C(C)C(O)=O)C(O)=O)C(O)=O | 0.0025 | 38 | 1.63 | 4.79 |
17 | 85 | CCC(CCCNCC(C(O)=O)C(O)=O)CC(C)C | 0.002311 | 46 | -0.76 | 3.72 |
18 | 75 | CCC(CC(C)C)CC(CNCC(CC(CC)C(O)C(C)C(O)=O)C(O)=O)C(O)=O | 0.002173 | 38 | 0.17 | 4.37 |
19 | 77 | CCC(CC(C)C)CC(CNCC(CC(CC)C(=O)C(C)C(O)=O)C(O)=O)C(O)=O | 0.001889 | 43 | -0.34 | 4.37 |
20 | 78 | CCC(CC(C)C)CC(CNCC(CC(CC)C(O)=O)C(O)=O)C(O)=O | 0.001642 | 38 | 0.31 | 4.47 |
21 | 79 | CCC(CC(C)C)CC(CNCC(C=C(CC)C(O)=O)C(O)=O)C(O)=O | 0.001427 | 43 | 0.23 | 4.17 |
22 | 19 | CCC(CCC(O)=O)CC(C)C | 0.001318 | 52 | 3.87 | 8.32 |
23 | 80 | CCC(CC(C)C)CC(CNCC(C(O)C(CC)C(O)=O)C(O)=O)C(O)=O | 0.001241 | 43 | -1.23 | 3.8 |
24 | 82 | CCC(CC(C)C)CC(CNCC(C(=O)C(CC)C(O)=O)C(O)=O)C(O)=O | 0.001078 | 48 | -1.74 | 3.8 |
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