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 Number: 620-79-1

SMILES : CCOC(=O)C(Cc1ccccc1)C(=O)C

CHEM : Benzenepropanoic acid, _-acetyl-,ethyl ester

MOL FOR: C13 H16 O3

MOL WT : 220.27

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.92

Log Kow (Exper. database match) = 2.52

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 305.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00287 (Modified Grain method)

VP (Pa, 25 deg C) : 0.383 (Modified Grain method)

BP (exp database): 276 deg C

VP (exp database): 1.24E-03 mm Hg (1.65E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00313 mm Hg (25 deg C, exp database VP )

: 0.418 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 241.7

log Kow used: 2.52 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 575.73 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.68E-008 atm-m3/mole (1.70E-003 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 3.441E-006 atm-m3/mole (3.487E-001 Pa-m3/mole)

VP: 0.00287 mm Hg (source: MPBPVP)

WS: 242 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (exp database)

Log Kaw used: -6.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.683

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0065

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7773 (weeks )

Biowin4 (Primary Survey Model) : 3.6730 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5033

Biowin6 (MITI Non-Linear Model): 0.5722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0637

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): 0.417 Pa (0.00313 mm Hg)

Log Koa (Koawin est ): 8.683

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

Mackay model : 7.19E-006

Octanol/air (Koa) model: 0.000118

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00026

Mackay model : 0.000575

Octanol/air (Koa) model: 0.00938

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.8061 E-12 cm3/molecule-sec

Half-Life = 0.990 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.878 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000417 (Junge-Pankow, Mackay avg)

0.00938 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 144.6 L/kg (MCI method)

Log Koc: 2.160 (MCI method)

Koc : 281.2 L/kg (Kow method)

Log Koc: 2.449 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec

Kb Half-Life at pH 8: 183.520 days

Kb Half-Life at pH 7: 5.024 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.330 (BCF = 21.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8023 days (HL = 0.01576 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.733 (BCF = 5.413)

Log BAF Arnot-Gobas method (upper trophic) = 0.733 (BAF = 5.413)

log Kow used: 2.52 (expkow database)

Volatilization from Water:

Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.172E+004 hours (2155 days)

Half-Life from Model Lake : 5.644E+005 hours (2.352E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.16 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 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 0.257 23.8 1000

Water 19.6 360 1000

Soil 80 720 1000

Sediment 0.147 3.24e+003 0

Persistence Time: 693 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy