Registration Dossier

Environmental fate & pathways

Phototransformation in air

Currently viewing:

Administrative data

Link to relevant study record(s)

Description of key information

After evaporation or exposure to air, the test item will be rapidly degraded by photochemical processes.

Key value for chemical safety assessment

Additional information

QSAR-disclaimer:


In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.


According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.


For the assessment of Di-tridecylamine, branched and linear (CAS 101012-97-9) (Q)SAR results were used for phototransformation in air.


The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.


Therefore, further experimental studies on phototransformation in air are not provided.


 


Assessment:


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 %



 


The photodegradation was calculated for branched and linear isomers of di-tridecylamine, branched and linear (CAS 101012-97-9) with AOPWIN v1.92, implemented in EPISuite v4.11. Based on an estimated OH radical rate constant of 47.1 to 205.0 E-12 cm3/molecule-sec, the half-life was calculated to be between 1.7 and 8.2 hours (see Table 2); for these calculations a 24 -hour day as well as a sensitizer-concentration (OH-radicals) of 5E+06 molecules/cm³ were assumed (BASF SE, 2020).


The substances were within the applicability domain of the model. In conclusion, after evaporation or exposure to air, the test item and its isomers will be rapidly degraded by photochemical processes.


Table 2: AOPWIN v1.92 results of branched and linear isomers of CAS 101012 -97 -9















































































































SMILES code



Mol. Formula



CAS No.



OH rate constant [cm³/(molecule*sec)] *E-12



DT50 [hours]



CCCC(CC)CC(CCC)CCN



C13H29N branched



-



48.5



7.9



CCCCCCCCCCCCCN



C13H29N linear



2869-34-3



47.1



8.2



CCCC(CC)CC(CCC)CNCC(CCC)CC(CC)CCC



C24H51N branched



-



115.2



3.3



CCCCCCCCCCCCNCCCCCCCCCCCC



C24H51N linear



3007-31-6



112.4



3.4



CCCC(CC)CC(CCC)CNCC(CCC)CC(CC)CC(C)C



C25H53N branched



-



116.6



3.3



CCCCCCCCCCCCCNCCCCCCCCCCCC



C25H53N linear



-



113.8



3.4



CCCC(CNCC(CCC)CC(CC)CC(C)C)CC(CC)CC(C)C



C26H55N branched



-



118.0



3.3



CCCCCCCCCCCCCNCCCCCCCCCCCCC



C26H55N linear



5910-75-8



115.3



3.3



CCCC(CNCC(CCC)CC(CC)CC(C)CC)CC(CC)CC(C)C



C27H57N branched



-



119.7



3.2



CCCCCCCCCCCCCCNCCCCCCCCCCCCC



C27H57N linear



-



116.7



3.3



CCCC(CC(CC)CC(C)C)CN(CC(CCC)CC(CC)CC(C)C)CC(CCC)C=C(CC)CC(C)C



C39H79N branched



-



229.2



1.7



CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCC=CCCCCCC



C39H79N linear



-



197.4 (cis-isomer)


205.0 (trans-isomer)



2.0 (cis-isomer)


1.9 (trans isomer)



CCCCC(CC(CC)CCC)CN(CC(CCCC)CC(CC)CCC)CC(CCCC)CC(CC)CCC



C39H81N branched



-



148.5



2.6



CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC



C39H81N linear



5910 -77 -0



144.4



2.7