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CAS Number: 614-27-7
SMILES : c(ccc1C(=O)CC(=O)OC)cc1
CHEM : BENZENEPROPANOIC ACID, .BETA.-OXO-, METHYL ESTER
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00671 (Modified Grain method)
VP (Pa, 25 deg C) : 0.895 (Modified Grain method)
Subcooled liquid VP: 0.0103 mm Hg (25 deg C, Mod-Grain method)
: 1.38 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5161
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9969.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-008 atm-m3/mole (2.37E-003 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: 3.048E-007 atm-m3/mole (3.089E-002 Pa-m3/mole)
VP: 0.00671 mm Hg (source: MPBPVP)
WS: 5.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -6.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9451 (weeks )
Biowin4 (Primary Survey Model) : 3.8023 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7344
Biowin6 (MITI Non-Linear Model): 0.8469
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3035
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): 1.37 Pa (0.0103 mm Hg)
Log Koa (Koawin est ): 7.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-006
Octanol/air (Koa) model: 4.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-005
Mackay model : 0.000175
Octanol/air (Koa) model: 0.000333
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2122 E-12 cm3/molecule-sec
Half-Life = 4.835 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.020 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000127 (Junge-Pankow, Mackay avg)
0.000333 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.6 L/kg (MCI method)
Log Koc: 1.425 (MCI method)
Koc : 53.01 L/kg (Kow method)
Log Koc: 1.724 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec
Kb Half-Life at pH 8: 14.063 days
Kb Half-Life at pH 7: 140.631 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = -0.117 (BCF = 0.7639 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9912 days (HL = 0.01021 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.130 (BCF = 1.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 2.34E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.34E+004 hours (1392 days)
Half-Life from Model Lake : 3.645E+005 hours (1.519E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.422 116 1000
Water 25.7 360 1000
Soil 73.8 720 1000
Sediment 0.0757 3.24e+003 0
Persistence Time: 654 hr