BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Num: 000617-05-0

SMILES : Oc(ccc1C(=O)OCC)c(c1)OC

CHEM : BENZOIC ACID, 4-HYDROXY-3-METHOXY-, ETHYL ESTER

MOL FOR: C10 H12 O4

MOL WT : 196.20

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.31

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 300.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000696 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0928 (Modified Grain method)

MP (exp database): 44 deg C

BP (exp database): 292 deg C

Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)

: 0.138 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 484.5

log Kow used: 2.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 748.99 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.84E-010 atm-m3/mole (2.87E-005 Pa-m3/mole)

Group Method: 2.45E-009 atm-m3/mole (2.48E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.709E-007 atm-m3/mole (3.758E-002 Pa-m3/mole)

VP: 0.000696 mm Hg (source: MPBPVP)

WS: 485 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.31 (KowWin est)

Log Kaw used: -7.935 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.245

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0760

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9041 (weeks )

Biowin4 (Primary Survey Model) : 3.9104 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8065

Biowin6 (MITI Non-Linear Model): 0.8752

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8472

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.139 Pa (0.00104 mm Hg)

Log Koa (Koawin est ): 10.245

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.16E-005

Octanol/air (Koa) model: 0.00432

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000781

Mackay model : 0.00173

Octanol/air (Koa) model: 0.257

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.9505 E-12 cm3/molecule-sec

Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.740 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00125 (Junge-Pankow, Mackay avg)

0.257 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 102.8 L/kg (MCI method)

Log Koc: 2.012 (MCI method)

Koc : 229.1 L/kg (Kow method)

Log Koc: 2.360 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.074E-002 L/mol-sec

Kb Half-Life at pH 8: 2.045 years

Kb Half-Life at pH 7: 20.450 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.193 (BCF = 15.59 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7463 days (HL = 0.01794 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.705 (BCF = 5.074)

Log BAF Arnot-Gobas method (upper trophic) = 0.705 (BAF = 5.074)

log Kow used: 2.31 (estimated)

Volatilization from Water:

Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.347E+005 hours (1.395E+004 days)

Half-Life from Model Lake : 3.652E+006 hours (1.522E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.66 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.56 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0436 21.5 1000

Water 19.5 360 1000

Soil 80.4 720 1000

Sediment 0.116 3.24e+003 0

Persistence Time: 734 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy