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CAS Number: 1592-70-7
SMILES : Oc(ccc1C(Oc(cc(O)c2)c3c2O)=C(OC)C3(=O))cc1
CHEM : 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-METHOXY-
MOL FOR: C16 H12 O6
MOL WT : 300.27
------------------------------ 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) = 2.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.22E-009 (Modified Grain method)
Subcooled liquid VP: 1.39E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.86E-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): 698.4
log Kow used: 2.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4111.4 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 : 3.37E-017 atm-m3/mole (3.41E-012 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: 9.391E-015 atm-m3/mole (9.515E-010 Pa-m3/mole)
VP: 1.66E-011 mm Hg (source: MPBPVP)
WS: 698 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (KowWin est)
Log Kaw used: -14.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7434
Biowin2 (Non-Linear Model) : 0.4592
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6155 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5788 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3757
Biowin6 (MITI Non-Linear Model): 0.1314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0450
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): 1.85E-007 Pa (1.39E-009 mm Hg)
Log Koa (Koawin est ): 17.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.2
Octanol/air (Koa) model: 2.46E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.2996 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.511 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1281 L/kg (MCI method)
Log Koc: 3.108 (MCI method)
Koc : 589.2 L/kg (Kow method)
Log Koc: 2.770 (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 = 0.491 (BCF = 3.095 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8563 days (HL = 0.01392 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.565 (BCF = 3.677)
Log BAF Arnot-Gobas method (upper trophic) = 0.565 (BAF = 3.677)
log Kow used: 2.14 (estimated)
Volatilization from Water:
Henry LC: 3.37E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.011E+013 hours (1.254E+012 days)
Half-Life from Model Lake : 3.284E+014 hours (1.368E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 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 2.17e-007 0.346 1000
Water 11.6 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.831 8.1e+003 0
Persistence Time: 1.84e+003 hr