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 (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
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 (MPBPWIN v1.42):
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)
Subcooled liquid VP: 7.12E-009 mm Hg (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 v0.99h):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.61E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.339E-012 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.342E+005
Log Koc: 5.370
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.438 (BCF = 27.41)
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: 2.224E+012 hours (9.267E+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 7.46e-007 2.38 1000
Water 12 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 0.182 1.3e+004 0
Persistence Time: 2.57e+003 hr