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CAS Number: 74175-82-9
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C(CO3)c4c(cc(cc4)O)O)C
CHEM :
MOL FOR: C20 H18 O6
MOL WT : 354.36
------------------------------ 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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-011 (Modified Grain method)
Subcooled liquid VP: 6.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.01E-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): 4.945
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.241 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.15E-019 atm-m3/mole (8.26E-014 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: 4.290E-014 atm-m3/mole (4.347E-009 Pa-m3/mole)
VP: 4.55E-013 mm Hg (source: MPBPVP)
WS: 4.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -16.477 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0677
Biowin2 (Non-Linear Model) : 0.9734
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1595 (months )
Biowin4 (Primary Survey Model) : 3.3656 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4825
Biowin6 (MITI Non-Linear Model): 0.2166
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1811
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): 9.01E-009 Pa (6.76E-011 mm Hg)
Log Koa (Koawin est ): 20.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 333
Octanol/air (Koa) model: 1.4E+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 = 285.0844 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.013 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 1.26E+004 L/kg (Kow method)
Log Koc: 4.100 (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 = 1.903 (BCF = 80 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9603 days (HL = 0.01096 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.28 (estimated)
Volatilization from Water:
Henry LC: 8.15E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.352E+015 hours (5.635E+013 days)
Half-Life from Model Lake : 1.475E+016 hours (6.147E+014 days)
Removal In Wastewater Treatment:
Total removal: 44.19 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.76 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 6.95e-008 0.843 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