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CAS Number: 87-00-3
SMILES : CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3
CHEM : Homatropine
MOL FOR: C16 H21 N1 O3
MOL WT : 275.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.08E-005 (Modified Grain method)
MP (exp database): 99.5 deg C
Subcooled liquid VP: 8.3E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.07e+004
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17131 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.78E-010 atm-m3/mole (8.89E-005 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: 5.282E-012 atm-m3/mole (5.352E-007 Pa-m3/mole)
VP: 1.56E-007 mm Hg (source: MPBPVP)
WS: 1.07E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -7.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8722
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6581 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5258 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4610
Biowin6 (MITI Non-Linear Model): 0.2022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6013
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): 0.000111 Pa (8.3E-007 mm Hg)
Log Koa (Koawin est ): 8.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0271
Octanol/air (Koa) model: 0.00018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.495
Mackay model : 0.684
Octanol/air (Koa) model: 0.0142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.4050 E-12 cm3/molecule-sec
Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.198 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.59 (Junge-Pankow, Mackay avg)
0.0142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 237.8 L/kg (MCI method)
Log Koc: 2.376 (MCI method)
Koc : 14.73 L/kg (Kow method)
Log Koc: 1.168 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.201E-001 L/mol-sec
Kb Half-Life at pH 8: 66.816 days
Kb Half-Life at pH 7: 1.829 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.346 (BCF = 2.219 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2591 days (HL = 0.005507 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.145 (BCF = 1.397)
Log BAF Arnot-Gobas method (upper trophic) = 0.145 (BAF = 1.397)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 8.78E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.107E+006 hours (4.611E+004 days)
Half-Life from Model Lake : 1.207E+007 hours (5.03E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.00983 4.39 1000
Water 14.3 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.196 8.1e+003 0
Persistence Time: 1.67e+003 hr