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CAS Num: 067801-43-8
SMILES : O=C(Oc(ccc(c1)C)c1)CC(=O)c(cccc2)c2
CHEM : Benzenepropanoic acid, -oxo-, 4-methylphenyl ester
MOL FOR: C16 H14 O3
MOL WT : 254.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 365.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.59E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000879 (Modified Grain method)
Subcooled liquid VP: 5.52E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00736 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 64.08
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.671 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.53E-009 atm-m3/mole (9.65E-004 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: 3.441E-008 atm-m3/mole (3.487E-003 Pa-m3/mole)
VP: 6.59E-006 mm Hg (source: MPBPVP)
WS: 64.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -6.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9903
Biowin2 (Non-Linear Model) : 0.9955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6240 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5819
Biowin6 (MITI Non-Linear Model): 0.5701
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3704
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): 0.00736 Pa (5.52E-005 mm Hg)
Log Koa (Koawin est ): 9.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000408
Octanol/air (Koa) model: 0.000601
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0145
Mackay model : 0.0316
Octanol/air (Koa) model: 0.0459
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8695 E-12 cm3/molecule-sec
Half-Life = 1.822 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.868 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.023 (Junge-Pankow, Mackay avg)
0.0459 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 876.2 L/kg (MCI method)
Log Koc: 2.943 (MCI method)
Koc : 505.2 L/kg (Kow method)
Log Koc: 2.703 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.891E+000 L/mol-sec
Kb Half-Life at pH 8: 2.061 days
Kb Half-Life at pH 7: 20.615 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.047 (BCF = 11.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1606 days (HL = 0.06909 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.344 (BCF = 22.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.344 (BAF = 22.06)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 9.53E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.797E+004 hours (4082 days)
Half-Life from Model Lake : 1.069E+006 hours (4.454E+004 days)
Removal In Wastewater Treatment:
Total removal: 5.52 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 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 0.0674 43.7 1000
Water 12.3 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.595 8.1e+003 0
Persistence Time: 1.75e+003 hr