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CAS Number: 63-75-2
SMILES : CN1CCC=C(C(=O)OC)C1
CHEM : Arecoline
MOL FOR: C8 H13 N1 O2
MOL WT : 155.20
------------------------------ 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) = 0.78
Log Kow (Exper. database match) = 0.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.6 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 209 deg C
VP (exp database): 7.91E-02 mm Hg (1.05E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.683e+005
log Kow used: 0.35 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1297e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Aliphatic Amines
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.96E-008 atm-m3/mole (5.03E-003 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: 1.275E-007 atm-m3/mole (1.292E-002 Pa-m3/mole)
VP: 0.23 mm Hg (source: MPBPVP)
WS: 3.68E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (exp database)
Log Kaw used: -5.693 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.043
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6426
Biowin2 (Non-Linear Model) : 0.9347
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7416 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5648 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5755
Biowin6 (MITI Non-Linear Model): 0.6056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6596
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): 10.5 Pa (0.0791 mm Hg)
Log Koa (Koawin est ): 6.043
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84E-007
Octanol/air (Koa) model: 2.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.03E-005
Mackay model : 2.28E-005
Octanol/air (Koa) model: 2.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.4164 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.084 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):
1.65E-005 (Junge-Pankow, Mackay avg)
2.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.8 L/kg (MCI method)
Log Koc: 1.394 (MCI method)
Koc : 9.722 L/kg (Kow method)
Log Koc: 0.988 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.4931 days (HL = 0.003213 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9357)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9357)
log Kow used: 0.35 (expkow database)
Volatilization from Water:
Henry LC: 4.96E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.471E+004 hours (612.8 days)
Half-Life from Model Lake : 1.605E+005 hours (6689 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.077 1.37 1000
Water 34.2 900 1000
Soil 65.6 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 797 hr