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CAS Number: 183607-09-2
SMILES : CC(=O)C1(C2C(C(O1)(Oc3cc(cc(c23)O)O)c4cc(c(cc4)O)OC)OC5C(C(C(C(O5)CO)
O)O)O)C
CHEM :
MOL FOR: C26 H30 O13
MOL WT : 550.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 767.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 337.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.63E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 4.84E-022 (Modified Grain method)
Subcooled liquid VP: 1.29E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.73E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5108
log Kow used: -0.70 (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:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.65E-036 atm-m3/mole (7.75E-031 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: 5.148E-028 atm-m3/mole (5.216E-023 Pa-m3/mole)
VP: 3.63E-024 mm Hg (source: MPBPVP)
WS: 5.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.70 (KowWin est)
Log Kaw used: -33.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.805
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3832
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1278 (months )
Biowin4 (Primary Survey Model) : 3.4177 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7161
Biowin6 (MITI Non-Linear Model): 0.0337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4013
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): 1.72E-018 Pa (1.29E-020 mm Hg)
Log Koa (Koawin est ): 32.805
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E+012
Octanol/air (Koa) model: 1.57E+020
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 = 302.4788 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.460 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 141.1 L/kg (MCI method)
Log Koc: 2.150 (MCI method)
Koc : 1.783 L/kg (Kow method)
Log Koc: 0.251 (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) = -4.2668 days (HL = 5.409e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.70 (estimated)
Volatilization from Water:
Henry LC: 7.65E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.796E+032 hours (7.482E+030 days)
Half-Life from Model Lake : 1.959E+033 hours (8.162E+031 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 8.72e-015 0.849 1000
Water 14.2 1.44e+003 1000
Soil 85.6 2.88e+003 1000
Sediment 0.131 1.3e+004 0
Persistence Time: 2.4e+003 hr