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CAS Number: 101-31-5
SMILES : O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO
CHEM : Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo 3
.2.1 oct-3-yl ester, 3(S)-endo -
MOL FOR: C17 H23 N1 O3
MOL WT : 289.38
------------------------------ 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) = 1.91
Log Kow (Exper. database match) = 1.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 393.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.98E-006 (Modified Grain method)
MP (exp database): 108.5 deg C
Subcooled liquid VP: 2.96E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.95E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3944
log Kow used: 1.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2200 mg/L (25 deg C)
Exper. Ref: DEHN,WM (1917)
Water Sol (Exper. database match) = 3560 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996); pH 9.5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5228.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-013 atm-m3/mole (2.77E-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: 4.335E-012 atm-m3/mole (4.392E-007 Pa-m3/mole)
VP: 4.49E-008 mm Hg (source: MPBPVP)
WS: 3.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (exp database)
Log Kaw used: -10.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9202
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5522 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4370 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4687
Biowin6 (MITI Non-Linear Model): 0.2062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6898
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): 3.95E-005 Pa (2.96E-007 mm Hg)
Log Koa (Koawin est ): 12.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.076
Octanol/air (Koa) model: 1.49
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.733
Mackay model : 0.859
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.0607 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.102 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.796 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 453.6 L/kg (MCI method)
Log Koc: 2.657 (MCI method)
Koc : 24.83 L/kg (Kow method)
Log Koc: 1.395 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.286E-003 L/mol-sec
Kb Half-Life at pH 8: 9.609 years
Kb Half-Life at pH 7: 96.093 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.619 (BCF = 4.158 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9658 days (HL = 0.01082 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.376 (BCF = 2.377)
Log BAF Arnot-Gobas method (upper trophic) = 0.376 (BAF = 2.377)
log Kow used: 1.83 (expkow database)
Volatilization from Water:
Henry LC: 2.73E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.648E+009 hours (1.52E+008 days)
Half-Life from Model Lake : 3.98E+010 hours (1.658E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 5.01e-006 4.2 1000
Water 12.7 900 1000
Soil 87 1.8e+003 1000
Sediment 0.319 8.1e+003 0
Persistence Time: 1.79e+003 hr