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CAS Number: 20416-08-4
SMILES : O=C(OC)c(cc(o1)Cc(cccc2)c2)c1
CHEM : 3-Furancarboxylic acid, 5-(phenylmethyl)-, methyl ester
MOL FOR: C13 H12 O3
MOL WT : 216.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000361 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0482 (Modified Grain method)
Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)
: 0.173 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 40.54
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.421 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-006 atm-m3/mole (3.13E-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: 2.534E-006 atm-m3/mole (2.567E-001 Pa-m3/mole)
VP: 0.000361 mm Hg (source: MPBPVP)
WS: 40.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -3.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0015
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8087 (weeks )
Biowin4 (Primary Survey Model) : 3.7011 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4148
Biowin6 (MITI Non-Linear Model): 0.3694
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3567
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): 0.173 Pa (0.0013 mm Hg)
Log Koa (Koawin est ): 7.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-005
Octanol/air (Koa) model: 5.47E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000625
Mackay model : 0.00138
Octanol/air (Koa) model: 0.000437
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.2551 E-12 cm3/molecule-sec
Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.001 (Junge-Pankow, Mackay avg)
0.000437 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2316 L/kg (MCI method)
Log Koc: 3.365 (MCI method)
Koc : 585.9 L/kg (Kow method)
Log Koc: 2.768 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.063E-001 L/mol-sec
Kb Half-Life at pH 8: 38.876 days
Kb Half-Life at pH 7: 1.064 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.945 (BCF = 88.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2276 days (HL = 0.05922 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.371 (BCF = 23.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.371 (BAF = 23.52)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 3.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 280.1 hours (11.67 days)
Half-Life from Model Lake : 3179 hours (132.5 days)
Removal In Wastewater Treatment:
Total removal: 12.09 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.76 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.813 9.09 1000
Water 24 360 1000
Soil 73.4 720 1000
Sediment 1.79 3.24e+003 0
Persistence Time: 473 hr