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CAS Number: 745047-53-4
SMILES : COc1cc(c(cc1)CNC(=O)C(=O)NCCc2ccccn2)OC
CHEM : N-[(2,4-dimethoxyphenyl)methyl]-N'-(2-pyridin-2-ylethyl)oxamide
MOL FOR: C18 H21 N3 O4
MOL WT : 343.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-010 (Modified Grain method)
Subcooled liquid VP: 3.52E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.7E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9270
log Kow used: 1.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3433e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-018 atm-m3/mole (3.08E-013 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: 6.678E-017 atm-m3/mole (6.766E-012 Pa-m3/mole)
VP: 1.37E-012 mm Hg (source: MPBPVP)
WS: 9.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.36 (KowWin est)
Log Kaw used: -15.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.266
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1683
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9267 (months )
Biowin4 (Primary Survey Model) : 3.8301 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2972
Biowin6 (MITI Non-Linear Model): 0.0855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2329
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): 4.69E-008 Pa (3.52E-010 mm Hg)
Log Koa (Koawin est ): 17.266
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 63.9
Octanol/air (Koa) model: 4.53E+004
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 = 222.3476 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.577 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 : 42.12 L/kg (MCI method)
Log Koc: 1.625 (MCI method)
Koc : 29.07 L/kg (Kow method)
Log Koc: 1.463 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.567 (BCF = 3.689 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7734 days (HL = 0.001685 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.130 (BCF = 1.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)
log Kow used: 1.36 (estimated)
Volatilization from Water:
Henry LC: 3.04E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.569E+014 hours (1.487E+013 days)
Half-Life from Model Lake : 3.893E+015 hours (1.622E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 9.09e-008 1.15 1000
Water 22.9 1.44e+003 1000
Soil 77 2.88e+003 1000
Sediment 0.0917 1.3e+004 0
Persistence Time: 1.91e+003 hr