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CAS Number: 80-78-4
SMILES : N12C3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C(C)C1CCC(C)C2
CHEM : Solanidine
MOL FOR: C27 H43 N1 O1
MOL WT : 397.65
------------------------------ 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) = 7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 458.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.85E-009 (Modified Grain method)
MP (exp database): 218.5 deg C
Subcooled liquid VP: 3.36E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.48E-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): 0.01976
log Kow used: 7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015144 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.15E-009 atm-m3/mole (9.27E-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: 7.652E-010 atm-m3/mole (7.754E-005 Pa-m3/mole)
VP: 2.89E-011 mm Hg (source: MPBPVP)
WS: 0.0198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.27 (KowWin est)
Log Kaw used: -6.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1438
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8013 (months )
Biowin4 (Primary Survey Model) : 2.8086 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0578
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0114
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): 4.48E-007 Pa (3.36E-009 mm Hg)
Log Koa (Koawin est ): 13.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.7
Octanol/air (Koa) model: 12.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 170.8184 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.751 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):
0.997 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.1E+005 L/kg (MCI method)
Log Koc: 5.851 (MCI method)
Koc : 2.948E+004 L/kg (Kow method)
Log Koc: 4.470 (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 = 3.989 (BCF = 9757 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5511 days (HL = 355.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.823 (BCF = 6658)
Log BAF Arnot-Gobas method (upper trophic) = 6.926 (BAF = 8.428e+006)
log Kow used: 7.27 (estimated)
Volatilization from Water:
Henry LC: 9.15E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.276E+005 hours (5317 days)
Half-Life from Model Lake : 1.392E+006 hours (5.801E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.0129 1.07 1000
Water 3.09 1.44e+003 1000
Soil 38.2 2.88e+003 1000
Sediment 58.7 1.3e+004 0
Persistence Time: 3.77e+003 hr