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CAS Number: 84812-71-5
SMILES : CC(C)CC(=O)Oc1ccc(cc1)CCC(=O)C
CHEM : [4-(3-oxobutyl)phenyl] 3-methylbutanoate
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0107 (Modified Grain method)
Subcooled liquid VP: 0.000347 mm Hg (25 deg C, Mod-Grain method)
: 0.0463 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 71.61
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.221 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-007 atm-m3/mole (1.51E-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: 3.650E-007 atm-m3/mole (3.699E-002 Pa-m3/mole)
VP: 8E-005 mm Hg (source: MPBPVP)
WS: 71.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -5.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8650
Biowin2 (Non-Linear Model) : 0.9755
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6933 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6277 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4614
Biowin6 (MITI Non-Linear Model): 0.4526
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2401
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): 0.0463 Pa (0.000347 mm Hg)
Log Koa (Koawin est ): 8.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-005
Octanol/air (Koa) model: 3.67E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00234
Mackay model : 0.00516
Octanol/air (Koa) model: 0.00293
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2419 E-12 cm3/molecule-sec
Half-Life = 0.951 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.417 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00375 (Junge-Pankow, Mackay avg)
0.00293 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 388 L/kg (MCI method)
Log Koc: 2.589 (MCI method)
Koc : 492.5 L/kg (Kow method)
Log Koc: 2.692 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.489E-001 L/mol-sec
Kb Half-Life at pH 8: 53.887 days
Kb Half-Life at pH 7: 1.475 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.620 (BCF = 41.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1328 days (HL = 0.07366 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.360 (BCF = 22.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.360 (BAF = 22.89)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 1.49E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6194 hours (258.1 days)
Half-Life from Model Lake : 6.77E+004 hours (2821 days)
Removal In Wastewater Treatment:
Total removal: 5.37 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 0.464 22.8 1000
Water 16.9 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.364 8.1e+003 0
Persistence Time: 1.25e+003 hr