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CAS Num: 111753-60-7
SMILES : O=C(c3ccccc3N=CC(C)Cc1ccc2c(c1)OCO2)OC
CHEM : Benzoic acid, 2-[[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]
-, methyl ester
MOL FOR: C19 H19 N1 O4
MOL WT : 325.37
------------------------------ 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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 422.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-005 (Modified Grain method)
Subcooled liquid VP: 2.33E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.254
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.58772 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Schiff Bases
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-009 atm-m3/mole (1.75E-004 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: 3.721E-008 atm-m3/mole (3.771E-003 Pa-m3/mole)
VP: 1.09E-007 mm Hg (source: MPBPVP)
WS: 1.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -7.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.653
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0853
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4293 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3994
Biowin6 (MITI Non-Linear Model): 0.2722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0367
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): 0.000311 Pa (2.33E-006 mm Hg)
Log Koa (Koawin est ): 11.653
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00966
Octanol/air (Koa) model: 0.11
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.259
Mackay model : 0.436
Octanol/air (Koa) model: 0.898
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.7369 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.303 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.347 (Junge-Pankow, Mackay avg)
0.898 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.066E+004 L/kg (MCI method)
Log Koc: 4.028 (MCI method)
Koc : 2887 L/kg (Kow method)
Log Koc: 3.460 (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 = 2.635 (BCF = 431.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3359 days (HL = 0.4614 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.266 (BCF = 184.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.266 (BAF = 184.7)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.14E+005 hours (2.558E+004 days)
Half-Life from Model Lake : 6.698E+006 hours (2.791E+005 days)
Removal In Wastewater Treatment:
Total removal: 56.03 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 55.51 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 0.0154 4.61 1000
Water 10.7 900 1000
Soil 82.7 1.8e+003 1000
Sediment 6.6 8.1e+003 0
Persistence Time: 1.85e+003 hr