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CAS Number: 19121-58-5
SMILES : OC1C(OC8(C(C(OC3CC4=CCC5C9(C(C7C(C9)OC6(C7C)NCC(CC6)(C))(CCC5C4(CC3)C
)C))OC(C8O)CO)(OC2(C(C(O)C(C(O2)C)O)O))))(OC(C(C1O)O)CO)
CHEM : Solasonine
MOL FOR: C45 H73 N1 O16
MOL WT : 884.08
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1074.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 2.31E-033 (Modified Grain method)
Subcooled liquid VP: 8.88E-032 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9627
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-032 atm-m3/mole (1.31E-027 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: 1.208E-030 atm-m3/mole (1.224E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.963 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -30.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.0743
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0126 (months )
Biowin4 (Primary Survey Model) : 3.2521 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3692
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3074
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): 1.18E-029 Pa (8.88E-032 mm Hg)
Log Koa (Koawin est ): 31.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E+023
Octanol/air (Koa) model: 1.68E+019
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 = 375.3670 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.516 Min
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):
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 : 6.075E+006 L/kg (MCI method)
Log Koc: 6.784 (MCI method)
Koc : 1.938 L/kg (Kow method)
Log Koc: 0.287 (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 = 0.695 (BCF = 4.957 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2786 days (HL = 0.5265 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.656 (BCF = 4.527)
Log BAF Arnot-Gobas method (upper trophic) = 0.656 (BAF = 4.527)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 1.3E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.339E+029 hours (5.58E+027 days)
Half-Life from Model Lake : 1.461E+030 hours (6.087E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.0057 0.578 1000
Water 1.42 1.44e+003 1000
Soil 30.2 2.88e+003 1000
Sediment 68.3 1.3e+004 0
Persistence Time: 4.7e+003 hr