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CAS Num: 000122-27-0
SMILES : O=C(Oc(cccc1C)c1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, 3-methylphenyl ester
MOL FOR: C15 H14 O2
MOL WT : 226.28
------------------------------ 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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 330.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.54E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)
Subcooled liquid VP: 0.000371 mm Hg (25 deg C, Mod-Grain method)
: 0.0495 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.59
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7718 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.77E-006 atm-m3/mole (5.85E-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: 1.712E-006 atm-m3/mole (1.735E-001 Pa-m3/mole)
VP: 9.54E-005 mm Hg (source: MPBPVP)
WS: 16.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -3.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0514
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7116 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6181 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4424
Biowin6 (MITI Non-Linear Model): 0.4264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1263
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): 0.0495 Pa (0.000371 mm Hg)
Log Koa (Koawin est ): 7.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.06E-005
Octanol/air (Koa) model: 7.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00219
Mackay model : 0.00483
Octanol/air (Koa) model: 0.000575
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9095 E-12 cm3/molecule-sec
Half-Life = 1.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.406 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00351 (Junge-Pankow, Mackay avg)
0.000575 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3953 L/kg (MCI method)
Log Koc: 3.597 (MCI method)
Koc : 962.8 L/kg (Kow method)
Log Koc: 2.984 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.842E+000 L/mol-sec
Kb Half-Life at pH 8: 4.355 days
Kb Half-Life at pH 7: 43.549 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.204 (BCF = 159.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8249 days (HL = 0.1496 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.770 (BCF = 58.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.770 (BAF = 58.94)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 5.77E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 154.2 hours (6.424 days)
Half-Life from Model Lake : 1808 hours (75.33 days)
Removal In Wastewater Treatment:
Total removal: 23.55 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.03 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.888 28.8 1000
Water 16.6 900 1000
Soil 78.7 1.8e+003 1000
Sediment 3.78 8.1e+003 0
Persistence Time: 1.11e+003 hr