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CAS Number: 479-66-3
SMILES : O(CC(C(=O)c(c(c(O)c1O)C(=O)O)c2c1)=C3O2)C(O)(C3)C
CHEM : 1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 4,10-dihydro-3,7,
8-trihydroxy-3-methyl-10-oxo- (8CI9CI)
MOL FOR: C14 H12 O8
MOL WT : 308.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.1E-011 (Modified Grain method)
Subcooled liquid VP: 4.83E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.44E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.393e+005
log Kow used: -0.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11414 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-022 atm-m3/mole (1.38E-017 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: 1.112E-018 atm-m3/mole (1.127E-013 Pa-m3/mole)
VP: 3.82E-013 mm Hg (source: MPBPVP)
WS: 1.39E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.02 (KowWin est)
Log Kaw used: -20.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.235
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6167
Biowin2 (Non-Linear Model) : 0.3808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4172 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7307
Biowin6 (MITI Non-Linear Model): 0.5273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0427
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): 6.44E-009 Pa (4.83E-011 mm Hg)
Log Koa (Koawin est ): 20.235
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 466
Octanol/air (Koa) model: 4.22E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.8098 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.148 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.69 L/kg (Kow method)
Log Koc: 0.228 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0750 days (HL = 0.0008413 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9116)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9116)
log Kow used: -0.02 (estimated)
Volatilization from Water:
Henry LC: 1.36E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.558E+018 hours (3.149E+017 days)
Half-Life from Model Lake : 8.245E+019 hours (3.436E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.32e-011 0.562 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr