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CAS Number: 63347-43-3
SMILES : C1Oc2c(O1)cc(cc2)C3=COc4c(C3(=O))ccc(c4)OC5C(C(C(C(O5)CO)O)O)O
CHEM :
MOL FOR: C22 H20 O10
MOL WT : 444.40
------------------------------ 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) = 1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 656.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 285.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.67E-017 (Modified Grain method)
Subcooled liquid VP: 9.76E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.3E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 193.3
log Kow used: 1.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3013.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.96E-024 atm-m3/mole (9.08E-019 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: 3.781E-022 atm-m3/mole (3.831E-017 Pa-m3/mole)
VP: 1.25E-019 mm Hg (source: MPBPVP)
WS: 193 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.08 (KowWin est)
Log Kaw used: -21.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3580
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5934 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0009 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1216
Biowin6 (MITI Non-Linear Model): 0.6220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8872
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): 1.3E-014 Pa (9.76E-017 mm Hg)
Log Koa (Koawin est ): 22.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E+008
Octanol/air (Koa) model: 8.05E+009
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 = 294.6386 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.137 Min
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
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 : 460 L/kg (MCI method)
Log Koc: 2.663 (MCI method)
Koc : 8.25 L/kg (Kow method)
Log Koc: 0.916 (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 = -0.461 (BCF = 0.3458 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0516 days (HL = 0.08879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.272 (BCF = 1.871)
Log BAF Arnot-Gobas method (upper trophic) = 0.272 (BAF = 1.871)
log Kow used: 1.08 (estimated)
Volatilization from Water:
Henry LC: 8.96E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.378E+020 hours (5.74E+018 days)
Half-Life from Model Lake : 1.503E+021 hours (6.261E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.29e-006 0.654 1000
Water 12.7 900 1000
Soil 87 1.8e+003 1000
Sediment 0.322 8.1e+003 0
Persistence Time: 1.79e+003 hr