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CAS Number: 24410-51-3
SMILES : Cc1ccc2cc(oc2c1)C
CHEM : 2,6-dimethylbenzofuran
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------------ 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) = 3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0445 (Modified Grain method)
VP (Pa, 25 deg C) : 5.94 (Modified Grain method)
Subcooled liquid VP: 0.0532 mm Hg (25 deg C, Mod-Grain method)
: 7.09 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 62.2
log Kow used: 3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.161 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.39E-004 atm-m3/mole (6.48E+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: 1.376E-004 atm-m3/mole (1.394E+001 Pa-m3/mole)
VP: 0.0445 mm Hg (source: MPBPVP)
WS: 62.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.63 (KowWin est)
Log Kaw used: -1.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7873
Biowin2 (Non-Linear Model) : 0.8896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7264 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4998 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3930
Biowin6 (MITI Non-Linear Model): 0.3544
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
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): 7.09 Pa (0.0532 mm Hg)
Log Koa (Koawin est ): 5.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-007
Octanol/air (Koa) model: 4.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-005
Mackay model : 3.38E-005
Octanol/air (Koa) model: 3.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.6402 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.073 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.46E-005 (Junge-Pankow, Mackay avg)
3.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2181 L/kg (MCI method)
Log Koc: 3.339 (MCI method)
Koc : 1413 L/kg (Kow method)
Log Koc: 3.150 (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 = 2.064 (BCF = 115.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4829 days (HL = 0.3289 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.027 (BCF = 106.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.027 (BAF = 106.4)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 0.000639 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.342 hours
Half-Life from Model Lake : 126.9 hours (5.289 days)
Removal In Wastewater Treatment:
Total removal: 33.17 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 14.62 percent
Total to Air: 18.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.188 2.15 1000
Water 10.9 900 1000
Soil 87.6 1.8e+003 1000
Sediment 1.35 8.1e+003 0
Persistence Time: 865 hr