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CAS Number: 1036-72-2
SMILES : c(ccc1C(Oc(cc(c2)OC)c3c2OC)CC3(=O))cc1
CHEM : 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5,7-DIMETHOXY-2-PHENYL-
MOL FOR: C17 H16 O4
MOL WT : 284.31
------------------------------ 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) = 3.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.91E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.21E-005 (Modified Grain method)
Subcooled liquid VP: 6.92E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000923 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.53
log Kow used: 3.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5538 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-011 atm-m3/mole (7.32E-006 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: 8.344E-009 atm-m3/mole (8.455E-004 Pa-m3/mole)
VP: 3.91E-007 mm Hg (source: MPBPVP)
WS: 17.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (KowWin est)
Log Kaw used: -8.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1428
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3960 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6516 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6381
Biowin6 (MITI Non-Linear Model): 0.6220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2823
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): 0.000923 Pa (6.92E-006 mm Hg)
Log Koa (Koawin est ): 11.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00325
Octanol/air (Koa) model: 0.229
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.105
Mackay model : 0.206
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.6734 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.156 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2769 L/kg (MCI method)
Log Koc: 3.442 (MCI method)
Koc : 1366 L/kg (Kow method)
Log Koc: 3.135 (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 = 1.350 (BCF = 22.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5706 days (HL = 0.2688 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.909 (BCF = 81.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.909 (BAF = 81.18)
log Kow used: 3.44 (estimated)
Volatilization from Water:
Henry LC: 7.23E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.365E+007 hours (5.689E+005 days)
Half-Life from Model Lake : 1.49E+008 hours (6.207E+006 days)
Removal In Wastewater Treatment:
Total removal: 11.74 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.56 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 0.000593 1.03 1000
Water 11.2 900 1000
Soil 87 1.8e+003 1000
Sediment 1.78 8.1e+003 0
Persistence Time: 1.85e+003 hr