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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