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CAS Num: 068141-11-7
SMILES : O=C(Oc(ccc(c1)C)c1)CCCCC
CHEM : Hexanoic acid, 4-methylphenyl ester
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00261 (Modified Grain method)
VP (Pa, 25 deg C) : 0.348 (Modified Grain method)
Subcooled liquid VP: 0.00429 mm Hg (25 deg C, Mod-Grain method)
: 0.572 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.77
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4228 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-004 atm-m3/mole (2.25E+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: 5.548E-005 atm-m3/mole (5.621E+000 Pa-m3/mole)
VP: 0.00261 mm Hg (source: MPBPVP)
WS: 12.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -2.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9866
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1070 (weeks )
Biowin4 (Primary Survey Model) : 3.9796 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7146
Biowin6 (MITI Non-Linear Model): 0.8237
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0389
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): 0.572 Pa (0.00429 mm Hg)
Log Koa (Koawin est ): 6.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.24E-006
Octanol/air (Koa) model: 3.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000419
Octanol/air (Koa) model: 2.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3732 E-12 cm3/molecule-sec
Half-Life = 1.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.329 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000304 (Junge-Pankow, Mackay avg)
2.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1165 L/kg (MCI method)
Log Koc: 3.066 (MCI method)
Koc : 1341 L/kg (Kow method)
Log Koc: 3.127 (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 = 2.373 (BCF = 236.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4614 days (HL = 0.3457 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.122 (BCF = 132.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.122 (BAF = 132.4)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 0.000222 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.254 hours
Half-Life from Model Lake : 177.7 hours (7.406 days)
Removal In Wastewater Treatment:
Total removal: 39.87 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 33.29 percent
Total to Air: 6.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.12 30.6 1000
Water 19.1 360 1000
Soil 77 720 1000
Sediment 0.772 3.24e+003 0
Persistence Time: 431 hr