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CAS Number: 520-36-5
SMILES : Oc1cc(O)c2C(=O)C=C(c3ccc(O)cc3)Oc2c1
CHEM : 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-
MOL FOR: C15 H10 O5
MOL WT : 270.24
------------------------------ 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) = 2.84
Log Kow (Exper. database match) = 3.02
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77E-010 (Modified Grain method)
MP (exp database): 347.5 deg C
Subcooled liquid VP: 6.35E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.47E-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): 182.5
log Kow used: 3.02 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 412.01 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 : 5.12E-017 atm-m3/mole (5.19E-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: 2.591E-015 atm-m3/mole (2.626E-010 Pa-m3/mole)
VP: 1.33E-012 mm Hg (source: MPBPVP)
WS: 183 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.02 (exp database)
Log Kaw used: -14.679 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1051
Biowin2 (Non-Linear Model) : 0.9757
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6905 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6318 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4693
Biowin6 (MITI Non-Linear Model): 0.2880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2183
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): 8.47E-007 Pa (6.35E-009 mm Hg)
Log Koa (Koawin est ): 17.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54
Octanol/air (Koa) model: 1.23E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 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):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2992 L/kg (MCI method)
Log Koc: 3.476 (MCI method)
Koc : 2226 L/kg (Kow method)
Log Koc: 3.348 (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 = 1.074 (BCF = 11.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6304 days (HL = 0.02342 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.971 (BCF = 9.349)
Log BAF Arnot-Gobas method (upper trophic) = 0.971 (BAF = 9.349)
log Kow used: 3.02 (expkow database)
Volatilization from Water:
Henry LC: 5.12E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.88E+013 hours (7.833E+011 days)
Half-Life from Model Lake : 2.051E+014 hours (8.545E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.86 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.74 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 5.14e-006 0.781 1000
Water 11.1 900 1000
Soil 87 1.8e+003 1000
Sediment 1.9 8.1e+003 0
Persistence Time: 1.87e+003 hr