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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

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