SMILES : O=C(OC)c(c(N=CCc(cccc1)c1)ccc2)c2
CHEM : Benzoic acid, 2- (2-phenylethylidene)amino -, methyl ester
CAS NUM: 067785-76-6
MOL FOR: C16 H15 N1 O2
MOL WT : 253.30
------------------------------ 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) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 360.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-005 (Modified Grain method)
Subcooled liquid VP: 7.62E-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): 22.03
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.708 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 : 8.42E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.179E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -4.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9839
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7268 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6476 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2703
Biowin6 (MITI Non-Linear Model): 0.1878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0000
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): 0.0102 Pa (7.62E-005 mm Hg)
Log Koa (Koawin est ): 7.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000295
Octanol/air (Koa) model: 2.42E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0106
Mackay model : 0.0231
Octanol/air (Koa) model: 0.00193
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0708 E-12 cm3/molecule-sec
Half-Life = 1.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.150 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.837E+004
Log Koc: 4.264
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 = 2.016 (BCF = 103.8)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 8.42E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1665 hours (69.36 days)
Half-Life from Model Lake : 1.222E+004 hours (509.3 days)
Removal In Wastewater Treatment:
Total removal: 13.77 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.54 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.771 28.3 1000
Water 17.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 1.33 8.1e+003 0
Persistence Time: 1.13e+003 hr