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CAS Num: 028664-35-9

SMILES : O1C(=O)C(O)=C(C)C1C

CHEM :

MOL FOR: C6 H8 O3

MOL WT : 128.13

------------------------------ 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) = -0.44

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

Boiling Pt (deg C): 288.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000192 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0256 (Modified Grain method)

Subcooled liquid VP: 0.00028 mm Hg (25 deg C, Mod-Grain method)

: 0.0373 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.228e+005

log Kow used: -0.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10773 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 1.24E-004 atm-m3/mole (1.26E+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: 1.453E-010 atm-m3/mole (1.472E-005 Pa-m3/mole)

VP: 0.000192 mm Hg (source: MPBPVP)

WS: 2.23E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.44 (KowWin est)

Log Kaw used: -2.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.855

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0195

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2162 (weeks )

Biowin4 (Primary Survey Model) : 4.0213 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8491

Biowin6 (MITI Non-Linear Model): 0.8990

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0210

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): 0.0373 Pa (0.00028 mm Hg)

Log Koa (Koawin est ): 1.855

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

Mackay model : 8.04E-005

Octanol/air (Koa) model: 1.76E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00289

Mackay model : 0.00639

Octanol/air (Koa) model: 1.41E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.9298 E-12 cm3/molecule-sec

Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.136 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.00464 (Junge-Pankow, Mackay avg)

1.41E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.367 L/kg (MCI method)

Log Koc: 0.136 (MCI method)

Koc : 1.602 L/kg (Kow method)

Log Koc: 0.205 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3206 days (HL = 0.00478 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)

log Kow used: -0.44 (estimated)

Volatilization from Water:

Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.5 hours

Half-Life from Model Lake : 165.8 hours (6.909 days)

Removal In Wastewater Treatment:

Total removal: 7.65 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.67 percent

Total to Air: 5.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.916 2.33 1000

Water 51.8 360 1000

Soil 47.2 720 1000

Sediment 0.0977 3.24e+003 0

Persistence Time: 209 hr

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