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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

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