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CAS Number: 2065-00-1

SMILES : O=C1C=C(O)C(C)(C)C(O)=C1

CHEM :

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ 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) = 0.49

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

Boiling Pt (deg C): 331.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 104.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.57E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14E-005 (Modified Grain method)

MP (exp database): 214.5 deg C

Subcooled liquid VP: 8.93E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00119 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.769e+004

log Kow used: 0.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 740.03 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 : 1.67E-009 atm-m3/mole (1.69E-004 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: 6.278E-013 atm-m3/mole (6.362E-008 Pa-m3/mole)

VP: 8.57E-008 mm Hg (source: MPBPVP)

WS: 2.77E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.49 (KowWin est)

Log Kaw used: -7.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.656

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8145

Biowin2 (Non-Linear Model) : 0.7066

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9438 (weeks )

Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7743

Biowin6 (MITI Non-Linear Model): 0.8040

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0693

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): 0.00119 Pa (8.93E-006 mm Hg)

Log Koa (Koawin est ): 7.656

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

Mackay model : 0.00252

Octanol/air (Koa) model: 1.11E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0834

Mackay model : 0.168

Octanol/air (Koa) model: 0.000889

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.4446 E-12 cm3/molecule-sec

Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.089 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec

Half-Life = 3.274 Days (at 7E11 mol/cm3)

Half-Life = 78.583 Hrs

Fraction sorbed to airborne particulates (phi):

0.126 (Junge-Pankow, Mackay avg)

0.000889 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 3.705 L/kg (Kow method)

Log Koc: 0.569 (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) = -1.6952 days (HL = 0.02017 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)

Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)

log Kow used: 0.49 (estimated)

Volatilization from Water:

Henry LC: 1.67E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.353E+005 hours (1.814E+004 days)

Half-Life from Model Lake : 4.749E+006 hours (1.979E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.0778 3.97 1000

Water 32 360 1000

Soil 67.9 720 1000

Sediment 0.072 3.24e+003 0

Persistence Time: 577 hr

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