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CAS Number: 20562-02-1
SMILES : CC9CCC8C(C)C3C(CC4C2CC=C1CC(CCC1(C)C2CCC34C)OC6OC(CO)C(O)C(OC5OC(CO)C
(O)C(O)C5O)C6OC7OC(C)C(O)C(O)C7O)N8C9
CHEM : Solanine
MOL FOR: C45 H73 N1 O15
MOL WT : 868.08
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1048.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-031 (Modified Grain method)
MP (exp database): 285 dec deg C
Subcooled liquid VP: 8.55E-031 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5159
log Kow used: 2.00 (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 : 1.22E-031 atm-m3/mole (1.23E-026 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: 2.214E-030 atm-m3/mole (2.243E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.516 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -29.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.302
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8944
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9895 (months )
Biowin4 (Primary Survey Model) : 3.1070 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2421
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9286
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): 1.14E-028 Pa (8.55E-031 mm Hg)
Log Koa (Koawin est ): 31.302
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E+022
Octanol/air (Koa) model: 4.92E+018
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 = 372.0576 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.699 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 : 3.661E+006 L/kg (MCI method)
Log Koc: 6.564 (MCI method)
Koc : 1.835 L/kg (Kow method)
Log Koc: 0.264 (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 = 0.988 (BCF = 9.738 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3320 days (HL = 0.4656 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.026 (BAF = 10.61)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 1.22E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.414E+028 hours (5.891E+026 days)
Half-Life from Model Lake : 1.542E+029 hours (6.427E+027 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.0056 0.582 1000
Water 1.49 1.44e+003 1000
Soil 31.1 2.88e+003 1000
Sediment 67.4 1.3e+004 0
Persistence Time: 4.68e+003 hr