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CAS Number: 496-16-2
SMILES : O(c(c(ccc1)C2)c1)C2
CHEM : Benzofuran, 2,3-dihydro-
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 2.51
Log Kow (Exper. database match) = 2.14
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.638 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 85 (Mean VP of Antoine & Grain methods)
MP (exp database): -21.5 deg C
BP (exp database): 188.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1491
log Kow used: 2.14 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 276.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-004 atm-m3/mole (1.57E+001 Pa-m3/mole)
Group Method: 5.60E-004 atm-m3/mole (5.68E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.765E-005 atm-m3/mole (6.854E+000 Pa-m3/mole)
VP: 0.638 mm Hg (source: MPBPVP)
WS: 1.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (exp database)
Log Kaw used: -2.198 (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) : 0.8769
Biowin2 (Non-Linear Model) : 0.9841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8007 (weeks )
Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5468
Biowin6 (MITI Non-Linear Model): 0.7256
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3906
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): 77.3 Pa (0.58 mm Hg)
Log Koa (Koawin est ): 4.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.88E-008
Octanol/air (Koa) model: 5.35E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-006
Mackay model : 3.1E-006
Octanol/air (Koa) model: 4.28E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.7759 E-12 cm3/molecule-sec
Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.916 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.25E-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 : 177.4 L/kg (MCI method)
Log Koc: 2.249 (MCI method)
Koc : 146.1 L/kg (Kow method)
Log Koc: 2.165 (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 = 1.079 (BCF = 11.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1837 days (HL = 0.655 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.159 (BCF = 14.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.159 (BAF = 14.42)
log Kow used: 2.14 (expkow database)
Volatilization from Water:
Henry LC: 0.00056 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.265 hours
Half-Life from Model Lake : 116.6 hours (4.859 days)
Removal In Wastewater Treatment:
Total removal: 21.56 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.96 percent
Total to Air: 19.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.77 7.01 1000
Water 24.9 360 1000
Soil 73.1 720 1000
Sediment 0.217 3.24e+003 0
Persistence Time: 298 hr