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CAS Number: 512-04-9
SMILES : C1C(O)CC2=CCC3C4CC5OC6(OCC(C)CC6)C(C)C5C4(C)CCC3C2(C)C1
CHEM : Diosgenin
MOL FOR: C27 H42 O3
MOL WT : 414.63
------------------------------ 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) = 6.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.59E-009 (Modified Grain method)
MP (exp database): 205.5 deg C
Subcooled liquid VP: 1.58E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03095
log Kow used: 6.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.02 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.40177 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-009 atm-m3/mole (1.62E-004 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: 3.420E-010 atm-m3/mole (3.465E-005 Pa-m3/mole)
VP: 1.94E-011 mm Hg (source: MPBPVP)
WS: 0.0309 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.34 (KowWin est)
Log Kaw used: -7.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.527
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5376
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7892 (months )
Biowin4 (Primary Survey Model) : 2.8992 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1502
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8247
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): 2.11E-007 Pa (1.58E-009 mm Hg)
Log Koa (Koawin est ): 13.527
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 14.2
Octanol/air (Koa) model: 8.26
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.3170 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.848 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.467E+004 L/kg (MCI method)
Log Koc: 4.976 (MCI method)
Koc : 6907 L/kg (Kow method)
Log Koc: 3.839 (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 = 3.850 (BCF = 7083 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6457 days (HL = 442.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.241 (BCF = 1.742e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.575 (BAF = 3.759e+006)
log Kow used: 6.34 (estimated)
Volatilization from Water:
Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.498E+005 hours (3.124E+004 days)
Half-Life from Model Lake : 8.18E+006 hours (3.408E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.17 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.39 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 0.0196 1.17 1000
Water 6.52 1.44e+003 1000
Soil 54.1 2.88e+003 1000
Sediment 39.4 1.3e+004 0
Persistence Time: 2.67e+003 hr