Registration Dossier
Registration Dossier
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EC number: 279-632-6 | CAS number: 80939-62-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
The adsorption was calculated for the uncharged and the charged (under environmental conditions) constituents of the test item.
It can be concluded, that under environmental conditions (pH 4 - 7) mono- and di hexylphosphate will not adsorb to the solid soil phase. In contrast, for the di-tridecylamine (linar and branched) adsorption to the solid soil phases is expected
Key value for chemical safety assessment
Additional information
The adsorption for the uncharged melecule was calulated taking into account the representative components of the test item. The KOC for mono-hexylphosphate and di-hexylphosphate was calculated to be 55 L/kg and 2185 L/kg, respectively, using KOCWIN v2.00 (KOC estimate from MCI). The KOC for the amine components di-tridecylamine (linear and branched) was determined to be 1469000 and 821100, respectively, using KOCWIN v2.00 (MCI method).
However, the calculated pKa of the different constituents indicates that the phosphates will exist primarily as an anion and the amines as cation in the environment (pH 4 to 9). The positively charged cations adsorb generally stronger to sediment and soils containing organic carbon and clay than their neutral counterparts, anions are expected to adsorb to a lesser extent to soil, sediment and humic acids because these are negatively charged as well.
The results of the calculation according to Franco & Trapp (2008) results are summarized in the following table:
| SMILES | Input parameter | Corrected Koc (logKoc) | |||
| logKow* | pKa** | pH 4 | pH 7 | pH 9 | |
| C(CCCCC)OP(=O)(O)O | 1.74 | 1.41 - 6.08 | 54 - 112 (1.74 - 2.05) | 54 - 73 (1.73 - 1.86) | 54 - 54 (1.73 - 1.73) |
| C(CCCCC)OP(=O)(O)OCCCCCC | 4.25 | 0.58 | 105 (2.02) | 102 (2.01) | 102 (2.01) |
| CCCCCCCCCCCCCNCCCCCCCCCCCCC | 11.61 | 10.8 | 49656 (4.70) | 49805 (4.70) | 64329 (4.81) |
| CCC(C)CC(CC)CC(CC)CNCC(CC)CC(CC)CC(C)CC | 11.61 | 10.59 | 43293 (4.64) | 43536 (4.64) | 67021 (4.83) |
* logKow from EPI Suite (uncharged molecule)
** pKa from SPARC estimation v4.6
The data refer to the charged molecules.
At environmental pH 4 - 9 all components are almost 100% present in their charged form (the phosphates are negatively charged, the amines are positively charged).
Therefore, it can be concluded, that under environmental conditions (pH 4 - 7) mono- and di hexylphosphate will not adsorb to the solid soil phase. In contrast, for the di-tridecylamine (linear and branched) adsorption to the solid soil phases is expected.
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