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CAS Number: 520-28-5
SMILES : c(ccc1C(Oc(cc(c2)OC)c3c2O)=CC3(=O))cc1
CHEM : 4H-1-BENZOPYRAN-4-ONE, 5-HYDROXY-7-METHOXY-2-PHENYL-
MOL FOR: C16 H12 O4
MOL WT : 268.27
------------------------------ 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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.33E-006 (Modified Grain method)
Subcooled liquid VP: 5.73E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.64E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 34.13
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.285 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-010 atm-m3/mole (2.84E-005 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: 1.810E-010 atm-m3/mole (1.834E-005 Pa-m3/mole)
VP: 1.75E-008 mm Hg (source: MPBPVP)
WS: 34.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -7.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.831
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1344
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5460 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6373 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5506
Biowin6 (MITI Non-Linear Model): 0.4103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2780
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): 7.64E-005 Pa (5.73E-007 mm Hg)
Log Koa (Koawin est ): 11.831
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0393
Octanol/air (Koa) model: 0.166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.586
Mackay model : 0.759
Octanol/air (Koa) model: 0.93
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.555 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.673 (Junge-Pankow, Mackay avg)
0.93 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1162 L/kg (MCI method)
Log Koc: 3.065 (MCI method)
Koc : 3557 L/kg (Kow method)
Log Koc: 3.551 (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 = 1.646 (BCF = 44.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5748 days (HL = 0.2662 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.997 (BCF = 99.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.997 (BAF = 99.37)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.425E+006 hours (1.427E+005 days)
Half-Life from Model Lake : 3.736E+007 hours (1.557E+006 days)
Removal In Wastewater Treatment:
Total removal: 25.31 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.02 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 0.00501 0.779 1000
Water 12.6 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.817 8.1e+003 0
Persistence Time: 1.66e+003 hr