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CAS Number: 132-17-2
SMILES : O(C(CC(N(H)(OS(=O)(=O)OC)(C1C2)C)C2)C1)C(c(cccc3)c3)c(cccc4)c4
CHEM : 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-,
methanesulfonate
MOL FOR: C22 H29 N1 O5 S1
MOL WT : 419.54
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 660.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98E-011 (Modified Grain method)
MP (exp database): 135 deg C
Subcooled liquid VP: 1.89E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.52E-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): 1.068
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019283 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-020 atm-m3/mole (1.44E-015 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: 7.650E-014 atm-m3/mole (7.751E-009 Pa-m3/mole)
VP: 1.48E-013 mm Hg (source: MPBPVP)
WS: 1.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: -18.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.146
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4566
Biowin2 (Non-Linear Model) : 0.0584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3074 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2425 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3543
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8646
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): 2.52E-010 Pa (1.89E-012 mm Hg)
Log Koa (Koawin est ): 22.146
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.19E+004
Octanol/air (Koa) model: 3.44E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.9229 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.606 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.106E+005 L/kg (MCI method)
Log Koc: 5.044 (MCI method)
Koc : 1240 L/kg (Kow method)
Log Koc: 3.093 (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) = 0.2641 days (HL = 1.837 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.606 (BCF = 403.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.607 (BAF = 404.3)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 1.42E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.445E+016 hours (3.519E+015 days)
Half-Life from Model Lake : 9.213E+017 hours (3.839E+016 days)
Removal In Wastewater Treatment:
Total removal: 26.13 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.84 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 1.11e-009 3.21 1000
Water 5.79 900 1000
Soil 61.4 1.8e+003 1000
Sediment 32.8 8.1e+003 0
Persistence Time: 2.68e+003 hr