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CAS Number: 479-90-3
SMILES : O(c(ccc1C(Oc(cc(OC)c2OC)c3c2O)=C(OC)C3(=O))c(OC)c1)C
CHEM : 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimet
hoxy- (9CI)
MOL FOR: C20 H20 O8
MOL WT : 388.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.93E-009 (Modified Grain method)
Subcooled liquid VP: 1.67E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.23E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.85
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72.184 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 : 3.81E-014 atm-m3/mole (3.86E-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: 1.351E-013 atm-m3/mole (1.369E-008 Pa-m3/mole)
VP: 1.45E-011 mm Hg (source: MPBPVP)
WS: 54.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -11.808 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9975
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0755 (months )
Biowin4 (Primary Survey Model) : 3.6807 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7512
Biowin6 (MITI Non-Linear Model): 0.4303
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3782
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): 2.23E-007 Pa (1.67E-009 mm Hg)
Log Koa (Koawin est ): 13.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 13.5
Octanol/air (Koa) model: 21.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 254.3380 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.505 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.516E+004 L/kg (MCI method)
Log Koc: 4.181 (MCI method)
Koc : 306.9 L/kg (Kow method)
Log Koc: 2.487 (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 = 0.487 (BCF = 3.069 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9684 days (HL = 0.1076 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.009 (BCF = 10.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.009 (BAF = 10.22)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 3.81E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.028E+010 hours (1.262E+009 days)
Half-Life from Model Lake : 3.304E+011 hours (1.377E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 0.000125 0.345 1000
Water 7.57 1.44e+003 1000
Soil 83.7 2.88e+003 1000
Sediment 8.77 1.3e+004 0
Persistence Time: 3.1e+003 hr