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CAS Number: 72727-70-9
SMILES : CCCC(=O)Oc1ccc(cc1)CCC(=O)C
CHEM : Butanoic acid, 4-(3-oxobutyl)phenyl ester
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000104 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0139 (Modified Grain method)
Subcooled liquid VP: 0.000456 mm Hg (25 deg C, Mod-Grain method)
: 0.0608 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 194.3
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 109 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-007 atm-m3/mole (1.14E-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: 1.650E-007 atm-m3/mole (1.672E-002 Pa-m3/mole)
VP: 0.000104 mm Hg (source: MPBPVP)
WS: 194 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -5.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8717
Biowin2 (Non-Linear Model) : 0.9799
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7243 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6479 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6028
Biowin6 (MITI Non-Linear Model): 0.6736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0314
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): 0.0608 Pa (0.000456 mm Hg)
Log Koa (Koawin est ): 7.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.93E-005
Octanol/air (Koa) model: 1.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00178
Mackay model : 0.00393
Octanol/air (Koa) model: 0.00147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8372 E-12 cm3/molecule-sec
Half-Life = 1.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.048 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00286 (Junge-Pankow, Mackay avg)
0.00147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 253.1 L/kg (MCI method)
Log Koc: 2.403 (MCI method)
Koc : 288.4 L/kg (Kow method)
Log Koc: 2.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.536E-001 L/mol-sec
Kb Half-Life at pH 8: 14.490 days
Kb Half-Life at pH 7: 144.905 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.345 (BCF = 22.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2548 days (HL = 0.05561 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.123 (BCF = 13.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.123 (BAF = 13.26)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 1.13E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7932 hours (330.5 days)
Half-Life from Model Lake : 8.666E+004 hours (3611 days)
Removal In Wastewater Treatment:
Total removal: 3.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.442 26.1 1000
Water 17.2 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.249 8.1e+003 0
Persistence Time: 1.28e+003 hr