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CAS Num: 000614-32-4
SMILES : O=C(Oc(cccc1C)c1)c(cccc2)c2
CHEM : Benzoic acid, 3-methylphenyl ester
MOL FOR: C14 H12 O2
MOL WT : 212.25
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 317.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0321 (Modified Grain method)
Subcooled liquid VP: 0.000751 mm Hg (25 deg C, Mod-Grain method)
: 0.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.35
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.547 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-005 atm-m3/mole (1.43E+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: 2.081E-006 atm-m3/mole (2.108E-001 Pa-m3/mole)
VP: 0.000241 mm Hg (source: MPBPVP)
WS: 32.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -3.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0034
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8175 (weeks )
Biowin4 (Primary Survey Model) : 3.7068 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5399
Biowin6 (MITI Non-Linear Model): 0.5580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0045
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): 0.1 Pa (0.000751 mm Hg)
Log Koa (Koawin est ): 6.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-005
Octanol/air (Koa) model: 1.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.00239
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.1632 E-12 cm3/molecule-sec
Half-Life = 1.493 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.918 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00174 (Junge-Pankow, Mackay avg)
0.000132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2213 L/kg (MCI method)
Log Koc: 3.345 (MCI method)
Koc : 700.2 L/kg (Kow method)
Log Koc: 2.845 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.433E-001 L/mol-sec
Kb Half-Life at pH 8: 23.366 days
Kb Half-Life at pH 7: 233.659 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.037 (BCF = 108.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7082 days (HL = 0.1958 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.839 (BAF = 69.05)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 61.56 hours (2.565 days)
Half-Life from Model Lake : 793.7 hours (33.07 days)
Removal In Wastewater Treatment:
Total removal: 15.86 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.99 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.44 35.8 1000
Water 23.2 360 1000
Soil 72.7 720 1000
Sediment 1.67 3.24e+003 0
Persistence Time: 477 hr