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CAS Number: 3949-36-8
SMILES : O=C1C(=Cc2c(cccc2)O1)C(=O)C
CHEM : 2H-1-Benzopyran-2-one, 3-acetyl-
MOL FOR: C11 H8 O3
MOL WT : 188.18
------------------------------ 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) = 0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.73E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00497 (Modified Grain method)
Subcooled liquid VP: 0.000194 mm Hg (25 deg C, Mod-Grain method)
: 0.0259 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.061e+004
log Kow used: 0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 544.57 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-009 atm-m3/mole (2.98E-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: 8.705E-010 atm-m3/mole (8.820E-005 Pa-m3/mole)
VP: 3.73E-005 mm Hg (source: MPBPVP)
WS: 1.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.79 (KowWin est)
Log Kaw used: -6.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8390
Biowin2 (Non-Linear Model) : 0.9813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9010 (weeks )
Biowin4 (Primary Survey Model) : 3.7830 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6532
Biowin6 (MITI Non-Linear Model): 0.7112
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0812
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): 0.0259 Pa (0.000194 mm Hg)
Log Koa (Koawin est ): 7.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000116
Octanol/air (Koa) model: 1.26E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00417
Mackay model : 0.00919
Octanol/air (Koa) model: 0.00101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3661 E-12 cm3/molecule-sec
Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.371 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec
Half-Life = 0.202 Days (at 7E11 mol/cm3)
Half-Life = 4.851 Hrs
Fraction sorbed to airborne particulates (phi):
0.00668 (Junge-Pankow, Mackay avg)
0.00101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.38 L/kg (MCI method)
Log Koc: 1.657 (MCI method)
Koc : 31.05 L/kg (Kow method)
Log Koc: 1.492 (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) = -1.2381 days (HL = 0.05779 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.129 (BCF = 1.345)
Log BAF Arnot-Gobas method (upper trophic) = 0.129 (BAF = 1.345)
log Kow used: 0.79 (estimated)
Volatilization from Water:
Henry LC: 2.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.732E+005 hours (1.138E+004 days)
Half-Life from Model Lake : 2.98E+006 hours (1.242E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.0483 3.12 1000
Water 23.6 360 1000
Soil 76.3 720 1000
Sediment 0.0873 3.24e+003 0
Persistence Time: 651 hr