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CAS Number: 3131-63-3
SMILES : c1ccc2cc(CC)oc2c1
CHEM : Benzofuran, 2-ethyl-
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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0507 (Modified Grain method)
VP (Pa, 25 deg C) : 6.76 (Modified Grain method)
Subcooled liquid VP: 0.0531 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): 69.47
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.018 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.69E-004 atm-m3/mole (7.79E+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: 1.404E-004 atm-m3/mole (1.422E+001 Pa-m3/mole)
VP: 0.0507 mm Hg (source: MPBPVP)
WS: 69.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -1.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7326
Biowin2 (Non-Linear Model) : 0.8190
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8013 (weeks )
Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2630
Biowin6 (MITI Non-Linear Model): 0.2316
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1576
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): 7.08 Pa (0.0531 mm Hg)
Log Koa (Koawin est ): 5.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24E-007
Octanol/air (Koa) model: 2.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-005
Mackay model : 3.39E-005
Octanol/air (Koa) model: 2.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.7861 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.369 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.46E-005 (Junge-Pankow, Mackay avg)
2.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2593 L/kg (MCI method)
Log Koc: 3.414 (MCI method)
Koc : 1278 L/kg (Kow method)
Log Koc: 3.107 (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 = 2.027 (BCF = 106.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3289 days (HL = 0.4689 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.121 (BCF = 132)
Log BAF Arnot-Gobas method (upper trophic) = 2.121 (BAF = 132)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 0.000769 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.154 hours
Half-Life from Model Lake : 124.9 hours (5.204 days)
Removal In Wastewater Treatment:
Total removal: 34.65 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 13.17 percent
Total to Air: 21.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.451 2.74 1000
Water 17.1 360 1000
Soil 81 720 1000
Sediment 1.42 3.24e+003 0
Persistence Time: 404 hr