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CAS Number: 1760-27-6
SMILES : O(C(=O)C=C1)c(c1cc2)c(cc3C(=C)C)c2o3
CHEM : 2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-
MOL FOR: C14 H10 O3
MOL WT : 226.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000363 (Modified Grain method)
Subcooled liquid VP: 2.58E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00344 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.2
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.81 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.44E-007 atm-m3/mole (5.51E-002 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: 2.514E-008 atm-m3/mole (2.548E-003 Pa-m3/mole)
VP: 2.72E-006 mm Hg (source: MPBPVP)
WS: 32.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -4.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.163
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8140
Biowin2 (Non-Linear Model) : 0.9797
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8394 (weeks )
Biowin4 (Primary Survey Model) : 3.7503 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4327
Biowin6 (MITI Non-Linear Model): 0.2563
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3480
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00344 Pa (2.58E-005 mm Hg)
Log Koa (Koawin est ): 8.163
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000872
Octanol/air (Koa) model: 3.57E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0305
Mackay model : 0.0652
Octanol/air (Koa) model: 0.00285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.5112 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.403 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec
Half-Life = 0.073 Days (at 7E11 mol/cm3)
Half-Life = 1.746 Hrs
Fraction sorbed to airborne particulates (phi):
0.0479 (Junge-Pankow, Mackay avg)
0.00285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3551 L/kg (MCI method)
Log Koc: 3.550 (MCI method)
Koc : 632.4 L/kg (Kow method)
Log Koc: 2.801 (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 = 1.981 (BCF = 95.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6473 days (HL = 0.2253 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.871 (BCF = 74.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.871 (BAF = 74.22)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 5.44E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1620 hours (67.51 days)
Half-Life from Model Lake : 1.78E+004 hours (741.8 days)
Removal In Wastewater Treatment:
Total removal: 13.29 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.07 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.107 1.08 1000
Water 23.9 360 1000
Soil 73.3 720 1000
Sediment 2.66 3.24e+003 0
Persistence Time: 474 hr