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CAS Number: 491-80-5
SMILES : Oc1cc(O)c2C(=O)C(c3ccc(OC)cc3)=COc2c1
CHEM : 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-
MOL FOR: C16 H12 O5
MOL WT : 284.27
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26E-008 (Modified Grain method)
Subcooled liquid VP: 1.34E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 71.1
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 326.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.91E-014 atm-m3/mole (2.95E-009 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: 1.289E-012 atm-m3/mole (1.306E-007 Pa-m3/mole)
VP: 2.45E-010 mm Hg (source: MPBPVP)
WS: 71.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -11.925 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1145
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5450 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6490 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5590
Biowin6 (MITI Non-Linear Model): 0.3878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2360
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): 1.79E-006 Pa (1.34E-008 mm Hg)
Log Koa (Koawin est ): 15.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68
Octanol/air (Koa) model: 531
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 231.5246 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.554 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):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1523 L/kg (MCI method)
Log Koc: 3.183 (MCI method)
Koc : 2834 L/kg (Kow method)
Log Koc: 3.452 (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 = 1.329 (BCF = 21.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8994 days (HL = 0.1261 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.648 (BAF = 44.42)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 2.91E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.392E+010 hours (1.413E+009 days)
Half-Life from Model Lake : 3.701E+011 hours (1.542E+010 days)
Removal In Wastewater Treatment:
Total removal: 11.14 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 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 1.83e-005 0.779 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.984 8.1e+003 0
Persistence Time: 1.85e+003 hr