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CAS Number: 65817-24-5

SMILES : CC1c2c(cc(cc2)C)OC1(=O)

CHEM : (3S)-3,6-dimethyl-3H-1-benzofuran-2-one

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.44

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

Boiling Pt (deg C): 298.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00116 (Modified Grain method)

VP (Pa, 25 deg C) : 0.155 (Modified Grain method)

Subcooled liquid VP: 0.00216 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3934

log Kow used: 1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 172.37 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.48E-005 atm-m3/mole (3.53E+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: 6.293E-008 atm-m3/mole (6.376E-003 Pa-m3/mole)

VP: 0.00116 mm Hg (source: MPBPVP)

WS: 3.93E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (KowWin est)

Log Kaw used: -2.847 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.287

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9539

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8313 (weeks )

Biowin4 (Primary Survey Model) : 3.7056 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6301

Biowin6 (MITI Non-Linear Model): 0.7754

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1889

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): 0.288 Pa (0.00216 mm Hg)

Log Koa (Koawin est ): 4.287

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

Mackay model : 1.04E-005

Octanol/air (Koa) model: 4.75E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000376

Mackay model : 0.000833

Octanol/air (Koa) model: 3.8E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.0056 E-12 cm3/molecule-sec

Half-Life = 1.527 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.321 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000604 (Junge-Pankow, Mackay avg)

3.8E-007 (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 : 45.29 L/kg (Kow method)

Log Koc: 1.656 (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 = 0.618 (BCF = 4.146 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3506 days (HL = 0.04461 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.417 (BCF = 2.614)

Log BAF Arnot-Gobas method (upper trophic) = 0.417 (BAF = 2.614)

log Kow used: 1.44 (estimated)

Volatilization from Water:

Henry LC: 3.48E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 22.73 hours

Half-Life from Model Lake : 354.7 hours (14.78 days)

Removal In Wastewater Treatment:

Total removal: 3.79 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 1.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.93 36.6 1000

Water 24.9 360 1000

Soil 71.9 720 1000

Sediment 0.223 3.24e+003 0

Persistence Time: 441 hr

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