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: 000094-02-0

SMILES : O=C(OCC)CC(=O)c(cccc1)c1

CHEM : Benzenepropanoic acid, -oxo-, ethyl ester

MOL FOR: C11 H12 O3

MOL WT : 192.22

------------------------------ 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) = 1.71

Log Kow (Exper. database match) = 1.87

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

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

Boiling Pt (deg C): 284.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00446 (Modified Grain method)

VP (Pa, 25 deg C) : 0.594 (Modified Grain method)

MP (exp database): <0 deg C

BP (exp database): 167 @ 20 mm Hg deg C

VP (exp database): 4.08E-04 mm Hg (5.44E-002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1212

log Kow used: 1.87 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3122.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.10E-008 atm-m3/mole (3.14E-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: 9.307E-007 atm-m3/mole (9.430E-002 Pa-m3/mole)

VP: 0.00446 mm Hg (source: MPBPVP)

WS: 1.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.87 (exp database)

Log Kaw used: -5.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.767

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9651

Biowin2 (Non-Linear Model) : 0.9967

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9141 (weeks )

Biowin4 (Primary Survey Model) : 3.7820 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7421

Biowin6 (MITI Non-Linear Model): 0.8501

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3295

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): 0.0544 Pa (0.000408 mm Hg)

Log Koa (Koawin est ): 7.767

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

Mackay model : 5.51E-005

Octanol/air (Koa) model: 1.44E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00199

Mackay model : 0.00439

Octanol/air (Koa) model: 0.00115

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.6563 E-12 cm3/molecule-sec

Half-Life = 2.925 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 35.104 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00319 (Junge-Pankow, Mackay avg)

0.00115 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.47 L/kg (MCI method)

Log Koc: 1.685 (MCI method)

Koc : 122.9 L/kg (Kow method)

Log Koc: 2.089 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec

Kb Half-Life at pH 8: 14.890 days

Kb Half-Life at pH 7: 148.896 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.316 (BCF = 2.069 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8014 days (HL = 0.0158 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.478 (BCF = 3.005)

Log BAF Arnot-Gobas method (upper trophic) = 0.478 (BAF = 3.005)

log Kow used: 1.87 (expkow database)

Volatilization from Water:

Henry LC: 3.1E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.619E+004 hours (1091 days)

Half-Life from Model Lake : 2.858E+005 hours (1.191E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.504 70.2 1000

Water 23.1 360 1000

Soil 76.3 720 1000

Sediment 0.0885 3.24e+003 0

Persistence Time: 662 hr

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