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CAS Num: 001864-97-7
SMILES : O=COc(ccc(c1)C)c1
CHEM : Formic acid, 4-methylphenyl ester
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 197.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.403 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 53.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3812
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1638.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.79E-005 atm-m3/mole (9.92E+000 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: 1.894E-005 atm-m3/mole (1.919E+000 Pa-m3/mole)
VP: 0.403 mm Hg (source: MPBPVP)
WS: 3.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -2.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9637 (weeks )
Biowin4 (Primary Survey Model) : 3.8117 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7252
Biowin6 (MITI Non-Linear Model): 0.8616
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2544
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): 49.1 Pa (0.368 mm Hg)
Log Koa (Koawin est ): 3.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-008
Octanol/air (Koa) model: 2.39E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.21E-006
Mackay model : 4.89E-006
Octanol/air (Koa) model: 1.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.4969 E-12 cm3/molecule-sec
Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.844 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.55E-006 (Junge-Pankow, Mackay avg)
1.91E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.84 L/kg (MCI method)
Log Koc: 1.818 (MCI method)
Koc : 54.83 L/kg (Kow method)
Log Koc: 1.739 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.071E+002 L/mol-sec
Kb Half-Life at pH 8: 1.798 hours
Kb Half-Life at pH 7: 17.980 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.716 (BCF = 5.199 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4294 days (HL = 0.0372 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.484 (BCF = 3.045)
Log BAF Arnot-Gobas method (upper trophic) = 0.484 (BAF = 3.045)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 9.79E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.169 hours
Half-Life from Model Lake : 187 hours (7.79 days)
Removal In Wastewater Treatment:
Total removal: 6.71 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 4.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.59 9.69 1000
Water 28.3 360 1000
Soil 70 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 357 hr