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EC number: 202-169-8 | CAS number: 92-59-1
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material: N-benzyl-N-ethylaniline
- Molecular formula: C15H17N
- Molecular weight: 211.306 g/mol
- Smiles notation: N(c1ccccc1)(Cc1ccccc1)CC
- InChl: 1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 5 877 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 3.7692 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of N-benzyl-N-ethylaniline was estimated to be 5877 L/kg (log Koc=3.7692) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-benzyl-N-ethylaniline has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
- Executive summary:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical
N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The soil adsorption coefficient i.e Koc value of N-benzyl-N-ethylaniline was estimated to be 5877 L/kg (log Koc=3.7692) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-benzyl-N-ethylaniline has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : N(c(cccc1)c1)(Cc(cccc2)c2)CC
CHEM : Benzenemethanamine, N-ethyl-N-phenyl-
MOL FOR: C15 H17 N1
MOL WT : 211.31
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.898
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.7171
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.5225
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
Corrected Log Koc .................................. : 3.7692
Estimated Koc: 5877 L/kg <===========
Description of key information
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical
N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The soil adsorption coefficient i.e Koc value of N-benzyl-N-ethylaniline was estimated to be 5877 L/kg (log Koc=3.7692) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-benzyl-N-ethylaniline has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 5 877
Additional information
Various predicted data for the target compoundN-benzyl-N-ethylaniline(CAS No. 92-59-1) were reviewed for the adsorption end point which are summarized as below:
In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of N-benzyl-N-ethylaniline was estimated to be 5877 L/kg (log Koc=3.7692) by means of MCI method (at 25 deg C).
For the target compound N-benzyl-N-ethylaniline(CAS No. 92-59-1) from secondary source (Advisory Board for Environmentally Relevant Existing Substances (BUA), 2000), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical N-benzyl-N-ethylaniline. The adsorption coefficient (Koc) value was calculated using a Mackay level 1 model. The adsorption coefficient (Koc) value of test substance N-benzyl-N-ethylaniline was estimated to be in the range of 2512 to 6683 (Log Koc value ranges from 3.40 to 3.82), respectively.
The Soil Adsorption Coefficient i.e Koc value of test substance N-benzyl-N-ethylaniline (CAS no. 92 -59 -1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 29.0, 29.4, 34.1, 80.7, 522, 3344, 7788, 8989, 9129 and 9144 (log Koc = 0) at pH 0, 1, 2, 3, 4, 5, 6, 7, 8 and 9 & 9145 at pH range 10-14 (log Koc value ranges from 1.5 ± 1.0 to 4.0 ± 1.0), respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
In an another prediction done by using ChemSpider Database (2017), theSoil Adsorption Coefficient i.e Koc value of test substance N-benzyl-N-ethylaniline (CAS no. 92 -59 -1) was estimated. The adsorption coefficient (Koc) value of test substance N-benzyl-N-ethylaniline was estimated to be 3633.89 (Log Koc = 3.56) and 5595.99 (Log Koc = 3.747) at pH 5.5 and 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemicalN-benzyl-N-ethylaniline (CAS No. 92 -59 -1)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of N-benzyl-N-ethylaniline was estimated to be 12.5, 14.5, 34.3, 222, 1420, 3310 and 3820 at pH 1, 2, 3, 4, 5, 6 and 7 & 3880 at pH range 8-10 (at 25 deg C) (log Koc value ranges from 1.096 to 3.588), respectively.
On the basis of above overall results for target chemicalN-benzyl-N-ethylaniline(from EPI suite, secondary source, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substanceN-benzyl-N-ethylanilineranges from 12.5 to 9144 indicating that the test chemicalN-benzyl-N-ethylanilinehas a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
[LogKoc: 3.7692]
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