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CAS Number: 52704-36-6

SMILES : CC(=O)C(O)=CC

CHEM :

MOL FOR: C5 H8 O2

MOL WT : 100.12

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.85

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

Boiling Pt (deg C): 195.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0988 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 13.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.183e+004

log Kow used: 0.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 493.61 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 5.07E-005 atm-m3/mole (5.14E+000 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: 5.962E-007 atm-m3/mole (6.041E-002 Pa-m3/mole)

VP: 0.0988 mm Hg (source: MPBPVP)

WS: 2.18E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.85 (KowWin est)

Log Kaw used: -2.683 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.533

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8654

Biowin2 (Non-Linear Model) : 0.9048

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1154 (weeks )

Biowin4 (Primary Survey Model) : 3.8105 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7002

Biowin6 (MITI Non-Linear Model): 0.8235

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3443

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): 11.8 Pa (0.0884 mm Hg)

Log Koa (Koawin est ): 3.533

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

Mackay model : 2.55E-007

Octanol/air (Koa) model: 8.38E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.19E-006

Mackay model : 2.04E-005

Octanol/air (Koa) model: 6.7E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.5880 E-12 cm3/molecule-sec

Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.633 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec

Half-Life = 0.373 Days (at 7E11 mol/cm3)

Half-Life = 8.955 Hrs

Fraction sorbed to airborne particulates (phi):

1.48E-005 (Junge-Pankow, Mackay avg)

6.7E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 15.12 L/kg (Kow method)

Log Koc: 1.179 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1842 days (HL = 0.06544 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.434)

Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.434)

log Kow used: 0.85 (estimated)

Volatilization from Water:

Henry LC: 5.07E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.58 hours

Half-Life from Model Lake : 221.1 hours (9.212 days)

Removal In Wastewater Treatment:

Total removal: 4.48 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.74 percent

Total to Air: 2.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.623 2.39 1000

Water 49.2 360 1000

Soil 50.1 720 1000

Sediment 0.0921 3.24e+003 0

Persistence Time: 264 hr

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