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CAS Number: 529-17-9
SMILES : C(CC1C2)C(N1C)CC2
CHEM : Tropane
MOL FOR: C8 H15 N1
MOL WT : 125.22
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 252 (Mean VP of Antoine & Grain methods)
BP (exp database): 166 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.95e+004
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18998 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-005 atm-m3/mole (2.97E+000 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: 1.056E-005 atm-m3/mole (1.070E+000 Pa-m3/mole)
VP: 1.89 mm Hg (source: MPBPVP)
WS: 2.95E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -2.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4827
Biowin2 (Non-Linear Model) : 0.2705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6677 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3791 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3787
Biowin6 (MITI Non-Linear Model): 0.2718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8395
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): 229 Pa (1.72 mm Hg)
Log Koa (Koawin est ): 4.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-008
Octanol/air (Koa) model: 1.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-007
Mackay model : 1.05E-006
Octanol/air (Koa) model: 9.89E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.2512 E-12 cm3/molecule-sec
Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.660 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.6E-007 (Junge-Pankow, Mackay avg)
9.89E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.1 L/kg (MCI method)
Log Koc: 2.243 (MCI method)
Koc : 69.87 L/kg (Kow method)
Log Koc: 1.844 (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 = 0.842 (BCF = 6.943 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6947 days (HL = 0.202 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.797 (BCF = 6.273)
Log BAF Arnot-Gobas method (upper trophic) = 0.797 (BAF = 6.273)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 2.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.5 hours
Half-Life from Model Lake : 350.2 hours (14.59 days)
Removal In Wastewater Treatment:
Total removal: 3.64 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 1.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.328 5.32 1000
Water 20.7 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.217 8.1e+003 0
Persistence Time: 886 hr