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CAS Num: 059558-23-5
SMILES : O=C(Oc(ccc(c1)C)c1)CCCCCCC
CHEM : Octanoic acid, 4-methylphenyl ester
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000353 (Modified Grain method)
VP (Pa, 25 deg C) : 0.047 (Modified Grain method)
Subcooled liquid VP: 0.000903 mm Hg (25 deg C, Mod-Grain method)
: 0.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.313
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.80686 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.92E-004 atm-m3/mole (3.97E+001 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: 8.290E-005 atm-m3/mole (8.400E+000 Pa-m3/mole)
VP: 0.000353 mm Hg (source: MPBPVP)
WS: 1.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -1.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9733
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0450 (weeks )
Biowin4 (Primary Survey Model) : 3.9391 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7300
Biowin6 (MITI Non-Linear Model): 0.8307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0131
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): 0.12 Pa (0.000903 mm Hg)
Log Koa (Koawin est ): 6.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-005
Octanol/air (Koa) model: 1.84E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000899
Mackay model : 0.00199
Octanol/air (Koa) model: 0.000147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1993 E-12 cm3/molecule-sec
Half-Life = 0.955 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.461 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00144 (Junge-Pankow, Mackay avg)
0.000147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3870 L/kg (MCI method)
Log Koc: 3.588 (MCI method)
Koc : 4671 L/kg (Kow method)
Log Koc: 3.669 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.526E-001 L/mol-sec
Kb Half-Life at pH 8: 17.725 days
Kb Half-Life at pH 7: 177.248 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.021 (BCF = 1050 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1831 days (HL = 0.6561 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.425 (BCF = 266.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 0.000392 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.848 hours
Half-Life from Model Lake : 170.3 hours (7.098 days)
Removal In Wastewater Treatment:
Total removal: 81.05 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 77.88 percent
Total to Air: 2.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.58 22.9 1000
Water 17.3 360 1000
Soil 78.1 720 1000
Sediment 2.07 3.24e+003 0
Persistence Time: 435 hr