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CAS Number: 1917-15-3
SMILES : O=C(c1ccc(o1)C)O
CHEM : 2-Furancarboxylic acid, 5-methyl-
MOL FOR: C6 H6 O3
MOL WT : 126.11
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0079 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05 (Modified Grain method)
MP (exp database): 109.5 deg C
Subcooled liquid VP: 0.0534 mm Hg (25 deg C, Mod-Grain method)
: 7.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4574
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.89e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5019.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-007 atm-m3/mole (1.21E-002 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: 2.866E-007 atm-m3/mole (2.904E-002 Pa-m3/mole)
VP: 0.0079 mm Hg (source: MPBPVP)
WS: 4.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -5.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9190
Biowin2 (Non-Linear Model) : 0.9855
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9335 (weeks )
Biowin4 (Primary Survey Model) : 3.6050 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7718
Biowin6 (MITI Non-Linear Model): 0.8673
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5390
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): 7.12 Pa (0.0534 mm Hg)
Log Koa (Koawin est ): 6.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.21E-007
Octanol/air (Koa) model: 1.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-005
Mackay model : 3.37E-005
Octanol/air (Koa) model: 0.00014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.8045 E-12 cm3/molecule-sec
Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.225 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.45E-005 (Junge-Pankow, Mackay avg)
0.00014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.57 L/kg (MCI method)
Log Koc: 1.164 (MCI method)
Koc : 10.18 L/kg (Kow method)
Log Koc: 1.008 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1194 days (HL = 0.07596 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.542 (BCF = 3.483)
Log BAF Arnot-Gobas method (upper trophic) = 0.542 (BAF = 3.483)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 1.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5526 hours (230.3 days)
Half-Life from Model Lake : 6.038E+004 hours (2516 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.583 6.45 1000
Water 35.5 360 1000
Soil 63.8 720 1000
Sediment 0.0868 3.24e+003 0
Persistence Time: 428 hr