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CAS Number: 485-35-8
SMILES : C1=CC(=O)N2CC(C3)CNCC3C2=C1
CHEM : Cytisine
MOL FOR: C11 H14 N2 O1
MOL WT : 190.25
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 347.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.61E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00102 (Modified Grain method)
MP (exp database): 152.5 deg C
Subcooled liquid VP: 0.000152 mm Hg (25 deg C, Mod-Grain method)
: 0.0202 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.511e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.39e+005 mg/L (16 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5249e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.01E-012 atm-m3/mole (4.07E-007 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: 1.261E-010 atm-m3/mole (1.277E-005 Pa-m3/mole)
VP: 7.61E-006 mm Hg (source: MPBPVP)
WS: 1.51E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -9.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0210
Biowin2 (Non-Linear Model) : 0.9838
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7490 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8220 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4284
Biowin6 (MITI Non-Linear Model): 0.1690
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1762
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): 0.0203 Pa (0.000152 mm Hg)
Log Koa (Koawin est ): 10.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000148
Octanol/air (Koa) model: 0.00596
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00532
Mackay model : 0.0117
Octanol/air (Koa) model: 0.323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.9364 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.494 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.00851 (Junge-Pankow, Mackay avg)
0.323 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 194.4 L/kg (MCI method)
Log Koc: 2.289 (MCI method)
Koc : 14.66 L/kg (Kow method)
Log Koc: 1.166 (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) = -0.6750 days (HL = 0.2113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.104 (BCF = 1.271)
Log BAF Arnot-Gobas method (upper trophic) = 0.104 (BAF = 1.271)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 4.01E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.014E+008 hours (8.391E+006 days)
Half-Life from Model Lake : 2.197E+009 hours (9.154E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 3.25e-005 1.9 1000
Water 14.6 900 1000
Soil 85.3 1.8e+003 1000
Sediment 0.167 8.1e+003 0
Persistence Time: 1.71e+003 hr