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CAS Number: 84604-51-3
SMILES : CC=Cc1cc(c(cc1)OC(=O)C(C)C)OC
CHEM : [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methylpropanoate
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000421 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0561 (Modified Grain method)
Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)
: 0.146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.64
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.689 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-006 atm-m3/mole (5.50E-001 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: 9.515E-006 atm-m3/mole (9.641E-001 Pa-m3/mole)
VP: 0.000421 mm Hg (source: MPBPVP)
WS: 13.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -3.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9421
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7635 (weeks )
Biowin4 (Primary Survey Model) : 3.8158 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5421
Biowin6 (MITI Non-Linear Model): 0.4815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2685
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.145 Pa (0.00109 mm Hg)
Log Koa (Koawin est ): 7.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-005
Octanol/air (Koa) model: 8.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000745
Mackay model : 0.00165
Octanol/air (Koa) model: 0.000687
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.1513 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.7513 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.589 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):
0.0012 (Junge-Pankow, Mackay avg)
0.000687 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 684.4 L/kg (MCI method)
Log Koc: 2.835 (MCI method)
Koc : 1167 L/kg (Kow method)
Log Koc: 3.067 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.004E-001 L/mol-sec
Kb Half-Life at pH 8: 16.032 days
Kb Half-Life at pH 7: 160.318 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.236 (BCF = 172.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4128 days (HL = 0.3866 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.136 (BCF = 136.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.8)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 5.43E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 166.6 hours (6.942 days)
Half-Life from Model Lake : 1946 hours (81.08 days)
Removal In Wastewater Treatment:
Total removal: 25.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.99 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.196 1.88 1000
Water 24.8 360 1000
Soil 74.3 720 1000
Sediment 0.634 3.24e+003 0
Persistence Time: 457 hr