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CAS Num: 005764-85-2

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

CHEM : Benzenepropanoic acid, -hydroxy-, ethyl ester

MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ 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) = 1.52

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

Boiling Pt (deg C): 297.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.87E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0105 (Modified Grain method)

Subcooled liquid VP: 0.000158 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7553

log Kow used: 1.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8969.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Benzyl Alcohols

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

Bond Method : 9.12E-010 atm-m3/mole (9.24E-005 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: 2.663E-009 atm-m3/mole (2.698E-004 Pa-m3/mole)

VP: 7.87E-005 mm Hg (source: MPBPVP)

WS: 7.55E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.52 (KowWin est)

Log Kaw used: -7.428 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.948

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1161

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0921 (weeks )

Biowin4 (Primary Survey Model) : 3.9308 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7698

Biowin6 (MITI Non-Linear Model): 0.8919

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8872

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): 0.0211 Pa (0.000158 mm Hg)

Log Koa (Koawin est ): 8.948

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

Mackay model : 0.000142

Octanol/air (Koa) model: 0.000218

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00512

Mackay model : 0.0113

Octanol/air (Koa) model: 0.0171

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.1355 E-12 cm3/molecule-sec

Half-Life = 0.707 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.480 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00819 (Junge-Pankow, Mackay avg)

0.0171 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 31.38 L/kg (MCI method)

Log Koc: 1.497 (MCI method)

Koc : 19.45 L/kg (Kow method)

Log Koc: 1.289 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec

Kb Half-Life at pH 8: 78.647 days

Kb Half-Life at pH 7: 2.153 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.417 (BCF = 2.615 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2571 days (HL = 0.005532 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.179 (BCF = 1.509)

Log BAF Arnot-Gobas method (upper trophic) = 0.179 (BAF = 1.509)

log Kow used: 1.52 (estimated)

Volatilization from Water:

Henry LC: 9.12E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.947E+005 hours (3.728E+004 days)

Half-Life from Model Lake : 9.76E+006 hours (4.067E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 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 0.0177 17 1000

Water 24.2 360 1000

Soil 75.7 720 1000

Sediment 0.0761 3.24e+003 0

Persistence Time: 691 hr

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