SMILES : COC(=O)c1c(N=CC=Cc2ccccc2)cccc1
CHEM : methyl 2-[[(E)-3-phenylprop-2-enylidene]amino]benzoate
CAS NUM: 094386-48-8
MOL FOR: C17 H15 N1 O2
MOL WT : 265.31
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 375.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.21E-006 (Modified Grain method)
Subcooled liquid VP: 3.3E-005 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): 10.96
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.719 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.62E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.659E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -4.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.524
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9235
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7751 (weeks )
Biowin4 (Primary Survey Model) : 3.6988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3026
Biowin6 (MITI Non-Linear Model): 0.1639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0252
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): 0.0044 Pa (3.3E-005 mm Hg)
Log Koa (Koawin est ): 8.524
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000682
Octanol/air (Koa) model: 8.2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.024
Mackay model : 0.0517
Octanol/air (Koa) model: 0.00652
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.8638 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.4638 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.389E+004
Log Koc: 4.530
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.229 (BCF = 169.4)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 4.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3101 hours (129.2 days)
Half-Life from Model Lake : 2.267E+004 hours (944.7 days)
Removal In Wastewater Treatment:
Total removal: 21.85 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.58 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.199 2.06 1000
Water 24 360 1000
Soil 73.8 720 1000
Sediment 1.99 3.24e+003 0
Persistence Time: 474 hr