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CAS Number: 22888-70-6
SMILES : O1c2cc(O)cc(O)c2C(=O)C(O)C1c3ccc4OC(CO)C(c5cc(OC)c(O)cc5)Oc4c3
CHEM : Silybin
MOL FOR: C25 H22 O10
MOL WT : 482.45
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 712.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 311.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.1E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.46E-019 (Modified Grain method)
Subcooled liquid VP: 6.76E-018 mm Hg (25 deg C, Mod-Grain method)
: 9.01E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 77.36
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 310.67 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-024 atm-m3/mole (1.66E-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: 3.364E-023 atm-m3/mole (3.409E-018 Pa-m3/mole)
VP: 4.1E-021 mm Hg (source: MPBPVP)
WS: 77.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -22.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7172
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3671 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8159 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8114
Biowin6 (MITI Non-Linear Model): 0.4680
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9920
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-016 Pa (6.76E-018 mm Hg)
Log Koa (Koawin est ): 24.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.33E+009
Octanol/air (Koa) model: 3.21E+011
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 = 290.4263 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.517 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 : 8798 L/kg (MCI method)
Log Koc: 3.944 (MCI method)
Koc : 96.22 L/kg (Kow method)
Log Koc: 1.983 (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 = 0.108 (BCF = 1.282 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9647 days (HL = 0.001085 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.322 (BCF = 2.1)
Log BAF Arnot-Gobas method (upper trophic) = 0.322 (BAF = 2.1)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 1.63E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.89E+020 hours (3.287E+019 days)
Half-Life from Model Lake : 8.607E+021 hours (3.586E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 3.67e-006 0.884 1000
Water 10.4 900 1000
Soil 84.3 1.8e+003 1000
Sediment 5.31 8.1e+003 0
Persistence Time: 1.94e+003 hr