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CAS Number: 113-92-8
SMILES : CN(C)CCC(c1ccc(CL)cc1)c2ccccn2(H)OC(=O)C=CC(=O)(O)
CHEM : 2-Pyridinepropanamine, -(4-chlorophenyl)-N,N-dimethyl-, (Z)-2-butened
ioate (1:1)
MOL FOR: C20 H23 CL1 N2 O4
MOL WT : 390.87
------------------------------ 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) = -0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 579.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.96E-009 (Modified Grain method)
MP (exp database): 130-135 deg C
Subcooled liquid VP: 2.49E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.33E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.41e+004
log Kow used: -0.25 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.6e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (2001)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.942 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 8.098E-016 atm-m3/mole (8.205E-011 Pa-m3/mole)
VP: 2.22E-011 mm Hg (source: MPBPVP)
WS: 1.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3011
Biowin2 (Non-Linear Model) : 0.0038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1638 (months )
Biowin4 (Primary Survey Model) : 3.1475 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1802
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5533
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): 3.32E-008 Pa (2.49E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 90.4
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.9703 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 103.9013 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.246 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1348 L/kg (MCI method)
Log Koc: 3.130 (MCI method)
Koc : 0.7928 L/kg (Kow method)
Log Koc: -0.101 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.303E+000 L/mol-sec
Kb Half-Life at pH 8: 3.483 days
Kb Half-Life at pH 7: 34.832 days
(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) = -0.4857 days (HL = 0.3268 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9491)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9491)
log Kow used: -0.25 (estimated)
Volatilization from Water:
Henry LC: 8.1E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.429E+012 hours (5.956E+010 days)
Half-Life from Model Lake : 1.559E+013 hours (6.498E+011 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 2.01e-007 2.47 1000
Water 9.17 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.824 1.3e+004 0
Persistence Time: 2.83e+003 hr