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EC number: 224-292-6
CAS number: 4292-10-8
phototransformation of AAPB consisting of C8-, C10-, C12- , C14- , C16-,
and C18-fatty acids was calculated using EPIWIN v3.11, AOPWIN v1.91.
Based on a OH radical concentration of 500000 molecules/cm³ (24 h-day,
average hydroxyl concentration) and the estimated atmospheric reaction
rate constants (C8: 42.769 x 10E-12 cm³/molecule x s; C10: 45.595 x
10E-12 cm³/molecule x s; C12: 48.420 x 10E-12 cm³/molecule x s; C14:
51.247 x 10E-12 cm³/molecule x s; C16: 54.073 x 10E-12 cm³/molecule x s,
and C18: 56.899 x 10E-12 cm³/molecule x s) half-lives ranging from 6.8 h
(C18 derivate) to 9 h (C8 derivate) were calculated. The results
indicate theoretically a rapid photodegradation (t1/2<10 h) of the
components (C8 -C18 derivates) of AAPB. Due to the ionic character of
the compound and the low vapor pressure, however, the occurrence of
gaseous AAPB in air is expected to be negligible and therefore this
degradation pathway is only of minor importance.
accordance with column 2 of REACH Annex VIII, the hydrolysis test does
not have to be conducted because AAPB is readily biodegradable. It is
shown that biodegradation is the primary route of degradation in the
addition limited information is available from an EPIWIN calculation.
However, there are no details whether the calculation model is validated
for the substance under investigation, therefore reliability is not
assignable. The stability (hydrolysis) of Coco AAPB was calculated using
EPIWIN, HYDROWIN v1.67. Hydrolysis is not to be expected under
environmental conditions: the calculated hydrolysis half-life time
(t1/2) for Coco AAPB consisting of C8 -C18 fatty acids was found to be >
are readily biodegradable, biodegradable under anaerobic conditions and
under different environmental conditions (water, seawater, sewage
results from several guideline studies (e. g. OECD 301 A, 301 B, 301 D,
301 E) on the aerobic biodegradation of Coco AAPB, C12 AAPB and C8 -18
AAPB are available. Based on the results, Coco AAPB, C12 AAPB, and C8
-18 AAPB can be regarded as readily biodegradable. The inherent
biodegradability of C12-18 AAPB was proven in a Zahn-Wellens Test. Based
on these results, the AAPBs can be regarded as readily biodegradable.
anaerobic biodegradability of Coco AAPB and C8-18 AAPB was investigated
in studies conducted similar to OECD guideline 311. Based on the results
of these studies, the AAPBs are considered to be biodegradable under
ultimate biodegradation was proven and a mean elimination of 99 % was
calculated. Therefore further investigation on biodegradation in soil
does not need to be conducted in accordance with REACH Regulation Annex
justification for read-across is given in the respective IUCLID sections.
et al. (1999) collected measured BCF (sources: AQUIRE, CITI, HSDB and
EFDB), log Kow (sources: MEDCHEM 'star list', Sangster's LOGKOW DATABANK
or sources referenced in the EFDB or KOWWIN estimates), and pKa values
for ionizing substances (sources: SRC's PHYSPROP database, compilation
of Perrin and Serjeant and Dempsey and reference handbooks such as
Handbook of Organic Chemistry, the Handbook of Chemistry and Physics and
other sources cited in the EFDB or calculated using pKalc 3.1 software
or SPARC. The database of 694 compounds with recommended BCF values
contained 84 compounds defined as ionic, including carboxylic acids,
sulfonic acids, and quaternary ammonium compounds. Based on the
correlation of measured log BCF values and log Kow, log BCF values were
deduced. The results were used to develop the computer program BCFWIN.
Therefore, BCFWIN v2.15 was used to calculate the BCF values for the
C8-C18 derivates of AAPB. The calculation yielded values in the range
between 3 (C8 fatty acid derivate) and 71 (C10 – C18 and C18 unsaturated
fatty acid derivates). Based on the calculated BCFs a low potential for
bioaccumulation is to be expected for AAPBs. Measured BCFs are not
weight of evidence approach was used for evaluation, as the experimental
determined values are used as training structure for the ACD calculated
a screening study conducted according to OECD Guideline 121 (Estimation
of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using
High Performance Liquid Chromatography (HPLC)) the log Koc values of C12
and C14 AAPB were determined. Based on a corrected dead time value, the
log Koc of C12 and C14 AAPB were determined to be 2.5 (Koc: ca. 320; C12
derivate) and 3.5 (Koc: ca. 3200; C14 derivate), respectively. Based on
these results and taking into account the classification scheme of Blume
and Ahlsdorf (1993) a medium (C12 derivate) and high sorption (C14
derivate) onto soil organic matter is to be expected.
on the Koc value determined by measurement, C12 AAPB was used as
training structure for the ACD software and Kow values were calculated
for C8, C10, C14, C16 and C18 AAPB (for this calculation to the IUCLID
the following justification documents are attached: QSAR prediction
report format (QPRF) and QSAR model reporting format (QMRF)). The soil
sorption coefficient of AAPB containing C8-, C10-, C12-, C14-, C16-, and
C18 fatty acids was calculated using the guideline conform EUSES
algorithm for non hydrophobics. The calculation yielded Koc values of
89.3 (C8 derivate), 303 (C10 derivate), 726 (C12 derivate), 4870 (C14
derivate), 16500 (C16 derivate), and 56000 (C18 derivate). According to
the classification scheme of Blume & Ahlsdorf (1993), a low (C8
derivate), medium (C10 derivate), high (C12 and C14 derivates), and very
high (C16 and C18 derivates) sorption onto soil organic matter is to be
reported in HERA (2007), the Koc values for AAPB containing C8-, C10-,
C12-, C14-, C16-, and C18 fatty acids were calculated using EPIWIN
v3.11, PCKOCWIN v1.67. The calculation yielded Koc values of 264.7 (C8
derivate), 900.5 (C10 derivate), 3063 (C12 derivate), 10420 (C14
derivate), 35450 (C16 derivate), and 120600 (C18 derivate). According to
the classification scheme of Litz (1990) these values indicate a low to
very high sorption potential to the organic matter of soils and
sediments depending on the chain length.
on the experimental determined Koc values of C12 and C14 AAPB, the Koc
values calculated with EPIWIN seem to overestimate soil sorption. The
values calculated with ACD/EUSES (reasoned in separate documents (QPRF,
QMRF attached to IUCLID)) Koc and Kow values were used for further
calculations (environmental exposure and risk assessment).
to the ionic structure of AAPB and a corresponding negligible vapour
pressure volatilisation of AAPBs is negligible and therefore relevant
concentration of the substance in the atmospheric compartment is not
Level I distribution was not calculated. For exposure modelling higher
tier calculation models were used (EUSES resp. ECETOC TRA resp.
EasyTRA). Based on the available data, it can be assumed that AAPBs will
not volatilize from aqueous solution. According to the results of
adsorption/desorption experiments, AAPBs can be found in the environment
in the aqueour phase and adsorbed by soil and sediments. Due to ready
biodegradability resp. metabolization, a relevant distribution to biota
is not expected.
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