3-bromoanisole

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

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: Modelling 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:

- IUPAC name: 1-bromo-3-methoxybenzene
- Name of test material (as cited in study report): 1-bromo-3-methoxybenzene
- Molecular formula (if other than submission substance): C7H7BrO
- Molecular weight (if other than submission substance): 187.035 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)Br)OC
- InChI: 1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

149.9 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=2.175(estimated by MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : O(c(cccc1Br)c1)C

CHEM : Benzene, 1-bromo-3-methoxy-

MOL FOR: C7 H7 Br1 O1

MOL WT : 187.04

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 4.326

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.8548

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

Corrected Log Koc .................................. : 2.1757

Estimated Koc: 149.9 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of 1-bromo-3-methoxybenzene was estimated using EPI suite KOCWIN (v2.00) program as Koc 149.9 L/kg (log Koc=2.17) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-bromo-3-methoxybenzene has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 1-bromo-3-methoxybenzene was estimated using EPI suite KOCWIN (v2.00) program as Koc 149.9 L/kg(log Koc=2.17)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-bromo-3-methoxybenzene has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 1-bromo-3-methoxybenzene was estimated using EPI suite KOCWIN (v2.00) program as Koc 149.9 L/kg(log Koc=2.17)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-bromo-3-methoxybenzene has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

149.9

Additional information

Three predicted reports from validate models for adsorption in soil/sediment endpoint of test chemical 1-bromo-3-methoxybenzene (Cas no. 2398-37-0) were reviewed as follows:

The Soil Adsorption Coefficient i.e Koc value of 1-bromo-3-methoxybenzene was estimated using EPI suite  KOCWIN (v2.00) program as Koc 149.9 L/kg(log Koc=2.17)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-bromo-3-methoxybenzene has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Data from Chemspider - ACD/PhysChem Suite prediction database suggest the soil adsorption coefficient i.e Koc value of test substance 1-bromo-3-methoxybenzene to be 1089.11(log koc-3.03) at pH 5.5 and pH 7.4 and temp.25 deg.C. Koc values at different pH indicates that the substance 1-bromo-3-methoxybenzene has Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Whereas SciFinder, American Chemical Society (ACS); 2017 prediction database indicated the soil adsorption coefficient i.e Koc value of test substance 1-bromo-3-methoxybenzene was estimated to be 1080.0 (Log koc-3.03) at pH 1-10 and temperature 25 deg.C.

All three studies based on the prediction reports indicate the adsorption coefficient (KOC) value is in the range of 149.9 to 1089.11 (i.e log Koc range 2.17 to 3.03) at temperature 25 deg.C Thus all above results from validated predicted models indicate that the test substance 1-bromo-3-methoxybenzene (Cas no. 2398-37-0) has low to moderate mobility in soil/sediment.

[LogKoc: 2.17]