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CAS Num: 111753-62-9
SMILES : O=C(c1ccccc1N=CC(Cc2ccc(cc2)OC)C)OC
CHEM : Benzoic acid, 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, me
thyl ester
MOL FOR: C19 H21 N1 O3
MOL WT : 311.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 399.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.12E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.16E-005 (Modified Grain method)
Subcooled liquid VP: 8.36E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00112 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.461
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.246 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.78E-008 atm-m3/mole (8.89E-003 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: 1.716E-007 atm-m3/mole (1.739E-002 Pa-m3/mole)
VP: 6.12E-007 mm Hg (source: MPBPVP)
WS: 1.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -5.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.965
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9601
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5183 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6360 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2347
Biowin6 (MITI Non-Linear Model): 0.1193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2697
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): 0.00111 Pa (8.36E-006 mm Hg)
Log Koa (Koawin est ): 9.965
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00269
Octanol/air (Koa) model: 0.00226
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0886
Mackay model : 0.177
Octanol/air (Koa) model: 0.153
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.3563 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.736 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.133 (Junge-Pankow, Mackay avg)
0.153 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.68E+004 L/kg (MCI method)
Log Koc: 4.428 (MCI method)
Koc : 2604 L/kg (Kow method)
Log Koc: 3.416 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.648 (BCF = 444.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3071 days (HL = 0.493 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.294 (BCF = 196.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.9)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 8.78E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.177E+004 hours (490.4 days)
Half-Life from Model Lake : 1.285E+005 hours (5356 days)
Removal In Wastewater Treatment:
Total removal: 57.08 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.55 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 0.169 7.47 1000
Water 11.9 900 1000
Soil 69.8 1.8e+003 1000
Sediment 18.2 8.1e+003 0
Persistence Time: 1.49e+003 hr