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CAS Number: 569-90-4
SMILES : COc1c(cc2c(c1O)C(=O)C=C(O2)c3cc(c(cc3)O)O)OC4C(C(C(C(O4)CO)O)O)O
CHEM :
MOL FOR: C22 H22 O12
MOL WT : 478.41
------------------------------ 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) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 738.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 7.73E-021 (Modified Grain method)
Subcooled liquid VP: 1.38E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.84E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7263
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 6.47E-031 atm-m3/mole (6.55E-026 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: 5.027E-027 atm-m3/mole (5.093E-022 Pa-m3/mole)
VP: 5.8E-023 mm Hg (source: MPBPVP)
WS: 7.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -28.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5573
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7455 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9821
Biowin6 (MITI Non-Linear Model): 0.3103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1826
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): 1.84E-017 Pa (1.38E-019 mm Hg)
Log Koa (Koawin est ): 28.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E+011
Octanol/air (Koa) model: 4.25E+015
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 = 293.7004 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.221 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
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 : 545.2 L/kg (MCI method)
Log Koc: 2.737 (MCI method)
Koc : 4.281 L/kg (Kow method)
Log Koc: 0.632 (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) = -3.8047 days (HL = 0.0001568 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9019)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9019)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 6.47E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.979E+027 hours (8.247E+025 days)
Half-Life from Model Lake : 2.159E+028 hours (8.997E+026 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 8.39e-011 0.655 1000
Water 12.4 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.374 8.1e+003 0
Persistence Time: 1.8e+003 hr