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CAS Num: 010402-33-2
SMILES : O=C(Oc(c(OC)cc(c1)CC=C)c1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, 2-methoxy-4-(2-propenyl)phenyl ester
MOL FOR: C18 H18 O3
MOL WT : 282.34
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 377.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.94E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000392 (Modified Grain method)
Subcooled liquid VP: 2.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00385 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.307
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24445 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.49E-007 atm-m3/mole (4.55E-002 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: 8.357E-007 atm-m3/mole (8.467E-002 Pa-m3/mole)
VP: 2.94E-006 mm Hg (source: MPBPVP)
WS: 1.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -4.736 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1567
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5296 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6143 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3845
Biowin6 (MITI Non-Linear Model): 0.2613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0970
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): 0.00385 Pa (2.89E-005 mm Hg)
Log Koa (Koawin est ): 9.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000779
Octanol/air (Koa) model: 0.000787
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0274
Mackay model : 0.0586
Octanol/air (Koa) model: 0.0592
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.8355 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.812 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.043 (Junge-Pankow, Mackay avg)
0.0592 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8984 L/kg (MCI method)
Log Koc: 3.953 (MCI method)
Koc : 3580 L/kg (Kow method)
Log Koc: 3.554 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.276E+000 L/mol-sec
Kb Half-Life at pH 8: 2.449 days
Kb Half-Life at pH 7: 24.490 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.815 (BCF = 653.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7274 days (HL = 0.1873 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.896 (BCF = 78.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.896 (BAF = 78.77)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 4.49E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2193 hours (91.37 days)
Half-Life from Model Lake : 2.406E+004 hours (1003 days)
Removal In Wastewater Treatment:
Total removal: 69.11 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.48 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 3.13 1000
Water 15.8 900 1000
Soil 75.9 1.8e+003 1000
Sediment 8.2 8.1e+003 0
Persistence Time: 1.16e+003 hr