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CAS Number: 51-56-9

SMILES : N(Br)(H)(C)(C(C1)CC2OC(=O)C(O)c(ccc3)cc3)C(C1)C2

CHEM : Homatropine hydrobromide

MOL FOR: C16 H22 Br1 N1 O3

MOL WT : 356.26

------------------------------ 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) = -0.65

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 561.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 241.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.5E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.13E-012 (Modified Grain method)

MP (exp database): 250 dec deg C

Subcooled liquid VP: 2.38E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.17E-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): 2.042e+004

log Kow used: -0.65 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.49e+005 mg/L (25 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 240.63 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Benzyl Alcohols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.40E-017 atm-m3/mole (4.46E-012 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: 1.951E-019 atm-m3/mole (1.977E-014 Pa-m3/mole)

VP: 8.5E-015 mm Hg (source: MPBPVP)

WS: 2.04E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.65 (KowWin est)

Log Kaw used: -14.745 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.095

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0389

Biowin2 (Non-Linear Model) : 0.9929

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7341 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6970 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2959

Biowin6 (MITI Non-Linear Model): 0.0683

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0358

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): 3.17E-010 Pa (2.38E-012 mm Hg)

Log Koa (Koawin est ): 14.095

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.45E+003

Octanol/air (Koa) model: 30.5

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 = 52.4050 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.449 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 : 354.8 L/kg (MCI method)

Log Koc: 2.550 (MCI method)

Koc : 1.055 L/kg (Kow method)

Log Koc: 0.023 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3191 days (HL = 0.004796 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8973)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8973)

log Kow used: -0.65 (estimated)

Volatilization from Water:

Henry LC: 4.4E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.512E+013 hours (1.046E+012 days)

Half-Life from Model Lake : 2.74E+014 hours (1.142E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.000261 4.9 1000

Water 13.1 900 1000

Soil 86.6 1.8e+003 1000

Sediment 0.26 8.1e+003 0

Persistence Time: 1.77e+003 hr

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