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CAS Number: 29428-84-0

SMILES : CCC=CC1=Cc2ccccc2C(=O)O1

CHEM :

MOL FOR: C13 H12 O2

MOL WT : 200.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 3.56

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

Boiling Pt (deg C): 347.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.24E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00565 (Modified Grain method)

Subcooled liquid VP: 0.000154 mm Hg (25 deg C, Mod-Grain method)

: 0.0206 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 40.02

log Kow used: 3.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 32.455 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.23E-004 atm-m3/mole (1.25E+001 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: 2.791E-007 atm-m3/mole (2.828E-002 Pa-m3/mole)

VP: 4.24E-005 mm Hg (source: MPBPVP)

WS: 40 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.56 (KowWin est)

Log Kaw used: -2.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.859

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9348

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1952 (weeks )

Biowin4 (Primary Survey Model) : 4.0569 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5614

Biowin6 (MITI Non-Linear Model): 0.5514

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0343

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): 0.0205 Pa (0.000154 mm Hg)

Log Koa (Koawin est ): 5.859

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

Mackay model : 0.000146

Octanol/air (Koa) model: 1.77E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00525

Mackay model : 0.0116

Octanol/air (Koa) model: 1.42E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 192.7724 E-12 cm3/molecule-sec

Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.666 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec

Half-Life = 0.018 Days (at 7E11 mol/cm3)

Half-Life = 26.120 Min

Fraction sorbed to airborne particulates (phi):

0.0084 (Junge-Pankow, Mackay avg)

1.42E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1297 L/kg (MCI method)

Log Koc: 3.113 (MCI method)

Koc : 674 L/kg (Kow method)

Log Koc: 2.829 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.014 (BCF = 103.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0174 days (HL = 1.041 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.309 (BCF = 203.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.309 (BAF = 203.5)

log Kow used: 3.56 (estimated)

Volatilization from Water:

Henry LC: 0.000123 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.18 hours

Half-Life from Model Lake : 207.9 hours (8.662 days)

Removal In Wastewater Treatment:

Total removal: 19.14 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.89 percent

Total to Air: 5.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0453 0.328 1000

Water 20.7 360 1000

Soil 78.3 720 1000

Sediment 0.919 3.24e+003 0

Persistence Time: 431 hr

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