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CAS Num: 000120-24-1
SMILES : O=C(Oc(c(OC)cc(c1)C=CC)c1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, 2-methoxy-4-(1-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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 382.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000302 (Modified Grain method)
Subcooled liquid VP: 2.26E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00301 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.526
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.52266 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-007 atm-m3/mole (2.52E-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: 5.502E-007 atm-m3/mole (5.575E-002 Pa-m3/mole)
VP: 2.26E-006 mm Hg (source: MPBPVP)
WS: 1.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -4.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1020
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6045 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6828 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4344
Biowin6 (MITI Non-Linear Model): 0.2842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2127
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): 0.00301 Pa (2.26E-005 mm Hg)
Log Koa (Koawin est ): 9.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000996
Octanol/air (Koa) model: 0.00118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0347
Mackay model : 0.0738
Octanol/air (Koa) model: 0.0863
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.7391 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.3391 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.540 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):
0.0542 (Junge-Pankow, Mackay avg)
0.0863 (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 : 3233 L/kg (Kow method)
Log Koc: 3.510 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.319E+000 L/mol-sec
Kb Half-Life at pH 8: 3.459 days
Kb Half-Life at pH 7: 34.593 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.763 (BCF = 580 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4468 days (HL = 0.3574 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.167 (BCF = 147)
Log BAF Arnot-Gobas method (upper trophic) = 2.168 (BAF = 147.1)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 2.49E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3953 hours (164.7 days)
Half-Life from Model Lake : 4.326E+004 hours (1803 days)
Removal In Wastewater Treatment:
Total removal: 65.52 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.92 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 0.072 1.84 1000
Water 15.8 900 1000
Soil 76 1.8e+003 1000
Sediment 8.2 8.1e+003 0
Persistence Time: 1.16e+003 hr