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CAS Number: 50277-01-5
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C(=CO3)c4c(cc(cc4)O)O)C
CHEM :
MOL FOR: C20 H16 O6
MOL WT : 352.35
------------------------------ 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) = 4.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 535.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.42E-011 (Modified Grain method)
Subcooled liquid VP: 5.18E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.91E-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): 3.225
log Kow used: 4.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7224 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-018 atm-m3/mole (1.44E-013 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: 4.773E-014 atm-m3/mole (4.836E-009 Pa-m3/mole)
VP: 3.32E-013 mm Hg (source: MPBPVP)
WS: 3.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (KowWin est)
Log Kaw used: -16.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0140
Biowin2 (Non-Linear Model) : 0.9549
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2388 (months )
Biowin4 (Primary Survey Model) : 3.4370 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4847
Biowin6 (MITI Non-Linear Model): 0.1547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0533
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): 6.91E-009 Pa (5.18E-011 mm Hg)
Log Koa (Koawin est ): 20.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 434
Octanol/air (Koa) model: 1.36E+008
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 = 288.1870 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.723 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec
Half-Life = 0.091 Days (at 7E11 mol/cm3)
Half-Life = 2.183 Hrs
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 : 1.648E+004 L/kg (MCI method)
Log Koc: 4.217 (MCI method)
Koc : 1.689E+004 L/kg (Kow method)
Log Koc: 4.228 (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 = 2.056 (BCF = 113.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5964 days (HL = 0.02533 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.6)
log Kow used: 4.51 (estimated)
Volatilization from Water:
Henry LC: 1.43E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.685E+014 hours (3.202E+013 days)
Half-Life from Model Lake : 8.384E+015 hours (3.493E+014 days)
Removal In Wastewater Treatment:
Total removal: 56.55 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.03 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 1.6e-007 0.633 1000
Water 7.43 1.44e+003 1000
Soil 83.2 2.88e+003 1000
Sediment 9.34 1.3e+004 0
Persistence Time: 3.15e+003 hr