This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 69444-90-2
SMILES : COc1c(cc(cc1)CCNC(=O)C=Cc2cc(c(cc2)OC)OC)OC
CHEM : 3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamid
e
MOL FOR: C21 H25 N1 O5
MOL WT : 371.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.35E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.13E-009 (Modified Grain method)
Subcooled liquid VP: 7.12E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.49E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.53
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4482 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-016 atm-m3/mole (7.71E-011 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: 1.339E-012 atm-m3/mole (1.357E-007 Pa-m3/mole)
VP: 5.35E-011 mm Hg (source: MPBPVP)
WS: 19.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -13.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3632
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0168 (months )
Biowin4 (Primary Survey Model) : 3.7572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5717
Biowin6 (MITI Non-Linear Model): 0.2973
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1534
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): 9.49E-007 Pa (7.12E-009 mm Hg)
Log Koa (Koawin est ): 16.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16
Octanol/air (Koa) model: 4.75E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.1264 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.7865 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.274 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.8E+004 L/kg (MCI method)
Log Koc: 4.832 (MCI method)
Koc : 354 L/kg (Kow method)
Log Koc: 2.549 (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 = 1.499 (BCF = 31.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7223 days (HL = 0.1895 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.16)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 7.61E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.483E+012 hours (6.178E+010 days)
Half-Life from Model Lake : 1.618E+013 hours (6.74E+011 days)
Removal In Wastewater Treatment:
Total removal: 4.20 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 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 5.03e-007 2.38 1000
Water 5.23 1.44e+003 1000
Soil 69 2.88e+003 1000
Sediment 25.7 1.3e+004 0
Persistence Time: 3.81e+003 hr