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Administrative data

Endpoint:
phototransformation in air
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: generally accepted calculation method

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 (with 40-60 percentages in a substance) and the C18 derivates. The photodegradation of the C8, C12 and C18 derivates in air by reaction with OH radicals was calculated using EPIWIN v4.0, AOPWIN v1.92.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]
EC Number:
930-947-3
Cas Number:
146987-98-6
Molecular formula:
R-CO(NH)(CH2)(CH2)(CH2)N(Me2), whereas R=C8-18 (even numbered)
IUPAC Name:
Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]

Study design

Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 x 10E6 radicals/cm³
- Degradation rate constant: C8 derivate: k(OH)=101.7341 x 10E-12 cm³/molecule x sec; C12 derivate: k(OH)=107.3863 x 10E-12 cm³/molecule x sec; C18 derivate: k(OH)=115.8646 x 10E-12 cm³/molecule x sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: EPIWIN v3.20, AOPWIN v1.92

Results and discussion

Test performance:
The photodegradation of the C8, C12 and C18 derivates in air by reaction with OH radicals was calculated using EPIWIN v4.0, AOPWIN v1.92.
% Degradationopen allclose all
% Degr.:
50
Sampling time:
1.3 h
Test condition:
25°C
% Degr.:
50
Sampling time:
1.2 h
Test condition:
25°C
% Degr.:
50
Sampling time:
1.1 h
Test condition:
25°C

Any other information on results incl. tables

Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 (with 40-60 percentages in a substance) and the C18 derivates. The photodegradation of the C8, C12 and C18 derivates in air by reaction with OH radicals was calculated using EPIWIN v4.0, AOPWIN v1.92. Based on the reaction rate constants k(OH)=101.7341 x 10E-12 cm³/molecule x sec (C8 derivate), 107.3863 x 10E-12 cm³/molecule x sec (C12 derivate) and k(OH)=115.8646 x 10E-12 cm³/molecule x sec (C18 derivate, at 25°C each) and assuming a tropospheric OH radical concentration of 1.5 x 10E6 radicals/cm³ half-lives of 1.3 h (C8 derivate), 1.2 h (C12 derivate) and 1.1 h (C18 derivate) were calculated. These results indicate a very quick photodegradation of the C8, C12 and C18 derivates in the atmosphere by reaction with OH radicals. Taking into account the very low vapour pressures and Henry's Law constants the derivates will not be present in the gas phase of the atmosphere in appreciable amounts and therefore this elimination path will only be of minor importance.

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 (with 40-60 percentages in a substance) and the C18 derivates. The photodegradation of the C8, C12 and C18 derivates in air by reaction with OH radicals was calculated using EPIWIN v4.0, AOPWIN v1.92. Based on the reaction rate constants k(OH)=101.7341 x 10E-12 cm³/molecule x sec (C8 derivate), 107.3863 x 10E-12 cm³/molecule x sec (C12 derivate) and k(OH)=115.8646 x 10E-12 cm³/molecule x sec (C18 derivate, at 25°C each) and assuming a tropospheric OH radical concentration of 1.5 x 10E6 radicals/cm³ half-lives of 1.3 h (C8 derivate), 1.2 h (C12 derivate) and 1.1 h (C18 derivate) were calculated. These results indicate a very quick photodegradation of the C8, C12 and C18 derivates in the atmosphere by reaction with OH radicals. Taking into account the very low vapour pressures and Henry's Law constants the derivates will not be present in the gas phase of the atmosphere in appreciable amounts and therefore this elimination path will only be of minor importance.
Executive summary:

Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 (with 40-60 percentages in a substance) and the C18 derivates. The photodegradation of the C8, C12 and C18 derivates in air by reaction with OH radicals was calculated using EPIWIN v4.0, AOPWIN v1.92. Based on the reaction rate constants k(OH)=101.7341 x 10E-12 cm³/molecule x sec (C8 derivate), 107.3863 x 10E-12 cm³/molecule x sec (C12 derivate) and k(OH)=115.8646 x 10E-12 cm³/molecule x sec (C18 derivate, at 25°C each) and assuming a tropospheric OH radical concentration of 1.5 x 10E6 radicals/cm³ half-lives of 1.3 h (C8 derivate), 1.2 h (C12 derivate) and 1.1 h (C18 derivate) were calculated. These results indicate a very quick photodegradation of the C8, C12 and C18 derivates in the atmosphere by reaction with OH radicals. Taking into account the very low vapour pressures and Henry's Law constants the derivates will not be present in the gas phase of the atmosphere in appreciable amounts and therefore this elimination path will only be of minor importance.