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CAS Number: 2318-18-5
SMILES : CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN(C)CCC(OC1(=O))C2(=O)
CHEM : Senkirkine
MOL FOR: C19 H27 N1 O6
MOL WT : 365.43
------------------------------ 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) = -0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.99E-012 (Modified Grain method)
Subcooled liquid VP: 5.6E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.47E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.591e+004
log Kow used: -0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40491 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Aliphatic Amines
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Amines
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-013 atm-m3/mole (1.58E-008 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: 1.673E-019 atm-m3/mole (1.696E-014 Pa-m3/mole)
VP: 2.99E-014 mm Hg (source: MPBPVP)
WS: 8.59E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (KowWin est)
Log Kaw used: -11.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5396
Biowin2 (Non-Linear Model) : 0.8291
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1826 (months )
Biowin4 (Primary Survey Model) : 3.3148 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5505
Biowin6 (MITI Non-Linear Model): 0.1571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6077
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): 7.47E-010 Pa (5.6E-012 mm Hg)
Log Koa (Koawin est ): 10.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E+003
Octanol/air (Koa) model: 0.0207
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.623
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.2747 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.596 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.623 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.23 L/kg (MCI method)
Log Koc: 1.261 (MCI method)
Koc : 2.309 L/kg (Kow method)
Log Koc: 0.363 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0063 days (HL = 0.0009856 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9035)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9035)
log Kow used: -0.27 (estimated)
Volatilization from Water:
Henry LC: 1.56E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.174E+009 hours (2.989E+008 days)
Half-Life from Model Lake : 7.827E+010 hours (3.261E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0318 0.727 1000
Water 37.2 1.44e+003 1000
Soil 62.6 2.88e+003 1000
Sediment 0.105 1.3e+004 0
Persistence Time: 991 hr