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CAS Number: 73566-30-0
SMILES : O=C3c4c(O)cc(OC1OC(C(O)C(O)C1O)COC(=O)C)cc4OC=C3c2ccc(O)cc2
CHEM :
MOL FOR: C23 H22 O11
MOL WT : 474.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 686.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.21E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-018 (Modified Grain method)
Subcooled liquid VP: 9.51E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 162.3
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9167e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.84E-027 atm-m3/mole (6.93E-022 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: 3.158E-023 atm-m3/mole (3.200E-018 Pa-m3/mole)
VP: 8.21E-021 mm Hg (source: MPBPVP)
WS: 162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -24.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.183
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3270
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7362 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9822 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9335
Biowin6 (MITI Non-Linear Model): 0.3074
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7721
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): 1.27E-015 Pa (9.51E-018 mm Hg)
Log Koa (Koawin est ): 26.183
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E+009
Octanol/air (Koa) model: 3.74E+013
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 = 290.4502 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.514 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 : 34.23 L/kg (MCI method)
Log Koc: 1.534 (MCI method)
Koc : 30.81 L/kg (Kow method)
Log Koc: 1.489 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
Kb Half-Life at pH 8: 30.478 days
Kb Half-Life at pH 7: 304.777 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.154 (BCF = 1.426 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8154 days (HL = 0.00153 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.212 (BCF = 1.63)
Log BAF Arnot-Gobas method (upper trophic) = 0.212 (BAF = 1.63)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 6.84E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.864E+023 hours (7.768E+021 days)
Half-Life from Model Lake : 2.034E+024 hours (8.475E+022 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 1.43e-008 0.661 1000
Water 24.5 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.0866 8.1e+003 0
Persistence Time: 1.38e+003 hr