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CAS Number: 84604-55-7
SMILES : CC(=O)CCc1ccc(cc1)OC=O
CHEM : [4-(3-oxobutyl)phenyl] formate
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00153 (Modified Grain method)
VP (Pa, 25 deg C) : 0.204 (Modified Grain method)
Subcooled liquid VP: 0.00413 mm Hg (25 deg C, Mod-Grain method)
: 0.551 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6531
log Kow used: 1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2222 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.75E-008 atm-m3/mole (8.86E-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: 5.925E-008 atm-m3/mole (6.004E-003 Pa-m3/mole)
VP: 0.00153 mm Hg (source: MPBPVP)
WS: 6.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (KowWin est)
Log Kaw used: -5.446 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.456
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8917
Biowin2 (Non-Linear Model) : 0.9888
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8173 (weeks )
Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6288
Biowin6 (MITI Non-Linear Model): 0.7429
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0590
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): 0.551 Pa (0.00413 mm Hg)
Log Koa (Koawin est ): 6.456
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.45E-006
Octanol/air (Koa) model: 7.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000197
Mackay model : 0.000436
Octanol/air (Koa) model: 5.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8049 E-12 cm3/molecule-sec
Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.167 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000316 (Junge-Pankow, Mackay avg)
5.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.5 L/kg (MCI method)
Log Koc: 1.677 (MCI method)
Koc : 41.09 L/kg (Kow method)
Log Koc: 1.614 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.310E+002 L/mol-sec
Kb Half-Life at pH 8: 1.470 hours
Kb Half-Life at pH 7: 14.699 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.336 (BCF = 2.166 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9105 days (HL = 0.01229 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.233)
Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.233)
log Kow used: 1.01 (estimated)
Volatilization from Water:
Henry LC: 8.75E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9278 hours (386.6 days)
Half-Life from Model Lake : 1.013E+005 hours (4222 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.562 8.33 1000
Water 28 360 1000
Soil 71.4 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 493 hr