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CAS Num: 080417-97-6

SMILES : CC1CCC2=C(C(=O)OC2=C1)C

CHEM : 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl-

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 1.85

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

Boiling Pt (deg C): 290.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00185 (Modified Grain method)

VP (Pa, 25 deg C) : 0.247 (Modified Grain method)

Subcooled liquid VP: 0.00325 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1718

log Kow used: 1.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 561.32 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Methacrylates

Vinyl/Allyl Esters

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

Bond Method : 9.20E-004 atm-m3/mole (9.32E+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: 2.327E-007 atm-m3/mole (2.357E-002 Pa-m3/mole)

VP: 0.00185 mm Hg (source: MPBPVP)

WS: 1.72E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.85 (KowWin est)

Log Kaw used: -1.425 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.275

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8436

Biowin2 (Non-Linear Model) : 0.9915

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9765 (weeks )

Biowin4 (Primary Survey Model) : 3.8398 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6263

Biowin6 (MITI Non-Linear Model): 0.6553

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5747

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): 0.433 Pa (0.00325 mm Hg)

Log Koa (Koawin est ): 3.275

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

Mackay model : 6.92E-006

Octanol/air (Koa) model: 4.62E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00025

Mackay model : 0.000554

Octanol/air (Koa) model: 3.7E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 105.0014 E-12 cm3/molecule-sec

Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.222 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec

Half-Life = 0.005 Days (at 7E11 mol/cm3)

Half-Life = 7.419 Min

Fraction sorbed to airborne particulates (phi):

0.000402 (Junge-Pankow, Mackay avg)

3.7E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 183.9 L/kg (MCI method)

Log Koc: 2.265 (MCI method)

Koc : 76.35 L/kg (Kow method)

Log Koc: 1.883 (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 = 0.888 (BCF = 7.735 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7079 days (HL = 0.1959 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.853 (BCF = 7.127)

Log BAF Arnot-Gobas method (upper trophic) = 0.853 (BAF = 7.127)

log Kow used: 1.85 (estimated)

Volatilization from Water:

Henry LC: 0.00092 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.123 hours

Half-Life from Model Lake : 130.6 hours (5.442 days)

Removal In Wastewater Treatment:

Total removal: 29.36 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 1.58 percent

Total to Air: 27.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0413 0.118 1000

Water 27.6 360 1000

Soil 72.1 720 1000

Sediment 0.247 3.24e+003 0

Persistence Time: 254 hr

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