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CAS Num: 061312-35-4
SMILES : O=C(OCc(ccc(OC)c1)c1)CC(=O)C
CHEM : Butanoic acid, 3-oxo-, (4-methoxyphenyl)methyl ester
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ 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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000228 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0303 (Modified Grain method)
Subcooled liquid VP: 0.000909 mm Hg (25 deg C, Mod-Grain method)
: 0.121 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3894
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1934.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.63E-010 atm-m3/mole (5.71E-005 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: 1.712E-008 atm-m3/mole (1.735E-003 Pa-m3/mole)
VP: 0.000228 mm Hg (source: MPBPVP)
WS: 3.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -7.638 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9547
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7677 (weeks )
Biowin4 (Primary Survey Model) : 3.8110 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7351
Biowin6 (MITI Non-Linear Model): 0.8229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2718
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): 0.121 Pa (0.000909 mm Hg)
Log Koa (Koawin est ): 8.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-005
Octanol/air (Koa) model: 0.000131
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000893
Mackay model : 0.00198
Octanol/air (Koa) model: 0.0104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8419 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00143 (Junge-Pankow, Mackay avg)
0.0104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.08 L/kg (MCI method)
Log Koc: 1.464 (MCI method)
Koc : 51.75 L/kg (Kow method)
Log Koc: 1.714 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.804E+000 L/mol-sec
Kb Half-Life at pH 8: 4.446 days
Kb Half-Life at pH 7: 44.461 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.389 (BCF = 2.449 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9650 days (HL = 0.01084 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.101 (BCF = 1.263)
Log BAF Arnot-Gobas method (upper trophic) = 0.101 (BAF = 1.263)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 5.63E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.55E+006 hours (6.46E+004 days)
Half-Life from Model Lake : 1.691E+007 hours (7.047E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.011 8.9 1000
Water 24.7 360 1000
Soil 75.3 720 1000
Sediment 0.075 3.24e+003 0
Persistence Time: 687 hr