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CAS Number: 124166-25-2
SMILES : COc1ccc(cc1)C=C2COc3c(C2(=O))ccc(c3O)OC
CHEM : (3E)-8-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-on
e
MOL FOR: C18 H16 O5
MOL WT : 312.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-007 (Modified Grain method)
Subcooled liquid VP: 6.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.16E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.36
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.627 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 : 2.60E-015 atm-m3/mole (2.63E-010 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: 3.657E-011 atm-m3/mole (3.706E-006 Pa-m3/mole)
VP: 1.1E-009 mm Hg (source: MPBPVP)
WS: 12.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -12.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.393
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1172
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6460 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6267
Biowin6 (MITI Non-Linear Model): 0.4561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1337
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): 8.16E-006 Pa (6.12E-008 mm Hg)
Log Koa (Koawin est ): 16.393
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.368
Octanol/air (Koa) model: 6.07E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.9620 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.620 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.949 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6614 L/kg (MCI method)
Log Koc: 3.820 (MCI method)
Koc : 1955 L/kg (Kow method)
Log Koc: 3.291 (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 v3.00):
Log BCF from regression-based method = 1.342 (BCF = 21.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2207 days (HL = 0.6016 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.123 (BCF = 132.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.123 (BAF = 132.8)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 2.6E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.98E+011 hours (1.658E+010 days)
Half-Life from Model Lake : 4.341E+012 hours (1.809E+011 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 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 3.6e-007 0.768 1000
Water 10.6 900 1000
Soil 85.3 1.8e+003 1000
Sediment 4.07 8.1e+003 0
Persistence Time: 1.92e+003 hr