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CAS Num: 004265-25-2
SMILES : Cc2cc1ccccc1o2
CHEM : 2-Methylbenzofuran
MOL FOR: C9 H8 O1
MOL WT : 132.16
------------------------------ 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) = 3.09
Log Kow (Exper. database match) = 3.22
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 217.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.409 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 54.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 197.5 deg C
VP (exp database): 4.87E-01 mm Hg (6.49E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.4
log Kow used: 3.22 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 130.81 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.79E-004 atm-m3/mole (5.87E+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: 4.434E-004 atm-m3/mole (4.493E+001 Pa-m3/mole)
VP: 0.409 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (exp database)
Log Kaw used: -1.626 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.846
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7393
Biowin2 (Non-Linear Model) : 0.8467
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8323 (weeks )
Biowin4 (Primary Survey Model) : 3.5885 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4015
Biowin6 (MITI Non-Linear Model): 0.4057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0128
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): 64.9 Pa (0.487 mm Hg)
Log Koa (Koawin est ): 4.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.62E-008
Octanol/air (Koa) model: 1.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.67E-006
Mackay model : 3.7E-006
Octanol/air (Koa) model: 1.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.5113 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.68E-006 (Junge-Pankow, Mackay avg)
1.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1360 L/kg (MCI method)
Log Koc: 3.133 (MCI method)
Koc : 622.6 L/kg (Kow method)
Log Koc: 2.794 (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 = 1.792 (BCF = 61.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3985 days (HL = 0.3995 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.930 (BCF = 85.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.930 (BAF = 85.15)
log Kow used: 3.22 (expkow database)
Volatilization from Water:
Henry LC: 0.000579 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.336 hours
Half-Life from Model Lake : 121.9 hours (5.078 days)
Removal In Wastewater Treatment:
Total removal: 26.03 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 7.11 percent
Total to Air: 18.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.445 2.63 1000
Water 18.1 360 1000
Soil 80.6 720 1000
Sediment 0.837 3.24e+003 0
Persistence Time: 396 hr