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CAS Number: 50262-49-2
SMILES : O=C(Oc(ccc(c1)C(=O))c1)CCC
CHEM : Butanoic acid, 4-formylphenyl ester
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00129 (Modified Grain method)
VP (Pa, 25 deg C) : 0.172 (Modified Grain method)
Subcooled liquid VP: 0.00278 mm Hg (25 deg C, Mod-Grain method)
: 0.371 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 531.5
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 879.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-007 atm-m3/mole (2.89E-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: 6.139E-007 atm-m3/mole (6.220E-002 Pa-m3/mole)
VP: 0.00129 mm Hg (source: MPBPVP)
WS: 532 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -4.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1148
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9369 (weeks )
Biowin4 (Primary Survey Model) : 3.9960 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0275
Biowin6 (MITI Non-Linear Model): 0.9714
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7212
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): 0.371 Pa (0.00278 mm Hg)
Log Koa (Koawin est ): 7.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-006
Octanol/air (Koa) model: 4.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000292
Mackay model : 0.000647
Octanol/air (Koa) model: 0.000329
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.2767 E-12 cm3/molecule-sec
Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.658 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00047 (Junge-Pankow, Mackay avg)
0.000329 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.63 L/kg (MCI method)
Log Koc: 1.221 (MCI method)
Koc : 78.87 L/kg (Kow method)
Log Koc: 1.897 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.403E+000 L/mol-sec
Kb Half-Life at pH 8: 3.339 days
Kb Half-Life at pH 7: 33.387 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.177 (BCF = 15.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9092 days (HL = 0.1233 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.144 (BCF = 13.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.144 (BAF = 13.92)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 2.85E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2850 hours (118.7 days)
Half-Life from Model Lake : 3.12E+004 hours (1300 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.52 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.15 13.3 1000
Water 35.1 360 1000
Soil 63.7 720 1000
Sediment 0.0887 3.24e+003 0
Persistence Time: 425 hr