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CAS Number: 6316-54-7
SMILES : COc1ccc(C(=O)OCc2ccccc2)cc1
CHEM : benzyl 4-methoxybenzoate
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0045 (Modified Grain method)
Subcooled liquid VP: 0.000187 mm Hg (25 deg C, Mod-Grain method)
: 0.0249 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.27
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.744 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-007 atm-m3/mole (1.68E-002 Pa-m3/mole)
Group Method: 1.90E-007 atm-m3/mole (1.92E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.066E-007 atm-m3/mole (5.133E-002 Pa-m3/mole)
VP: 3.38E-005 mm Hg (source: MPBPVP)
WS: 21.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -5.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0664
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7679 (weeks )
Biowin4 (Primary Survey Model) : 3.8092 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5490
Biowin6 (MITI Non-Linear Model): 0.5687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4584
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): 0.0249 Pa (0.000187 mm Hg)
Log Koa (Koawin est ): 8.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00012
Octanol/air (Koa) model: 0.000151
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00433
Mackay model : 0.00953
Octanol/air (Koa) model: 0.0119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1206 E-12 cm3/molecule-sec
Half-Life = 0.757 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.090 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00693 (Junge-Pankow, Mackay avg)
0.0119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1611 L/kg (MCI method)
Log Koc: 3.207 (MCI method)
Koc : 827.5 L/kg (Kow method)
Log Koc: 2.918 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec
Kb Half-Life at pH 8: 60.448 days
Kb Half-Life at pH 7: 1.655 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.053 (BCF = 113.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0293 days (HL = 0.09348 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.72)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 1.9E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4798 hours (199.9 days)
Half-Life from Model Lake : 5.247E+004 hours (2186 days)
Removal In Wastewater Treatment:
Total removal: 16.07 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.85 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.986 18.2 1000
Water 21.7 360 1000
Soil 76.2 720 1000
Sediment 1.17 3.24e+003 0
Persistence Time: 542 hr