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CAS Number: 476-45-9
SMILES : O=C1c2c(c(cc(c2O)OC)O)C(=O)C(=C1CC(=O)C)C
CHEM : JAVANICIN
MOL FOR: C15 H14 O6
MOL WT : 290.27
------------------------------ 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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.23E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.31E-009 (Modified Grain method)
MP (exp database): 208 dec deg C
Subcooled liquid VP: 5.43E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.24E-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): 222.2
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32919 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Quinones
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-015 atm-m3/mole (3.35E-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: 1.071E-013 atm-m3/mole (1.085E-008 Pa-m3/mole)
VP: 6.23E-011 mm Hg (source: MPBPVP)
WS: 222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -12.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.980
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9934
Biowin2 (Non-Linear Model) : 0.8311
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5449 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5188 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5843
Biowin6 (MITI Non-Linear Model): 0.3902
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3083
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): 7.24E-007 Pa (5.43E-009 mm Hg)
Log Koa (Koawin est ): 14.980
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14
Octanol/air (Koa) model: 234
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.7486 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.138 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7437 L/kg (MCI method)
Log Koc: 3.871 (MCI method)
Koc : 2408 L/kg (Kow method)
Log Koc: 3.382 (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 = 0.472 (BCF = 2.963 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0934 days (HL = 0.008065 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.447 (BCF = 2.802)
Log BAF Arnot-Gobas method (upper trophic) = 0.447 (BAF = 2.802)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 3.3E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.023E+011 hours (1.259E+010 days)
Half-Life from Model Lake : 3.298E+012 hours (1.374E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 6.72e-006 1.41 1000
Water 10.5 900 1000
Soil 84.9 1.8e+003 1000
Sediment 4.54 8.1e+003 0
Persistence Time: 1.93e+003 hr