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CAS Number: 271-89-6
SMILES : c1ccc2ccoc2c1
CHEM : Benzofuran
MOL FOR: C8 H6 O1
MOL WT : 118.14
------------------------------ 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) = 2.54
Log Kow (Exper. database match) = 2.67
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 172 (Mean VP of Antoine & Grain methods)
MP (exp database): <-18 deg C
BP (exp database): 174 deg C
VP (exp database): 4.40E-01 mm Hg (5.87E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 534.8
log Kow used: 2.67 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-004 atm-m3/mole (5.32E+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: 3.750E-004 atm-m3/mole (3.799E+001 Pa-m3/mole)
VP: 1.29 mm Hg (source: MPBPVP)
WS: 535 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (exp database)
Log Kaw used: -1.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.338
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4100
Biowin6 (MITI Non-Linear Model): 0.4591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 58.7 Pa (0.44 mm Hg)
Log Koa (Koawin est ): 4.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E-008
Octanol/air (Koa) model: 5.35E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-006
Mackay model : 4.09E-006
Octanol/air (Koa) model: 4.28E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3000 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.441 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.97E-006 (Junge-Pankow, Mackay avg)
4.28E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 207.4 L/kg (Kow method)
Log Koc: 2.317 (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 = 1.429 (BCF = 26.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3561 days (HL = 0.4405 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.588 (BCF = 38.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.588 (BAF = 38.69)
log Kow used: 2.67 (expkow database)
Volatilization from Water:
Henry LC: 0.000525 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.321 hours
Half-Life from Model Lake : 116.5 hours (4.853 days)
Removal In Wastewater Treatment:
Total removal: 21.60 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.15 percent
Total to Air: 18.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 6.88 1000
Water 18.8 360 1000
Soil 79.5 720 1000
Sediment 0.575 3.24e+003 0
Persistence Time: 388 hr