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CAS Num: 004265-16-1
SMILES : O=Cc(oc(c1ccc2)c2)c1
CHEM : 2-Benzofurancarboxaldehyde
MOL FOR: C9 H6 O2
MOL WT : 146.15
------------------------------ 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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0078 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04 (Modified Grain method)
Subcooled liquid VP: 0.0134 mm Hg (25 deg C, Mod-Grain method)
: 1.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1520
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1367.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-006 atm-m3/mole (1.33E-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: 9.868E-007 atm-m3/mole (9.999E-002 Pa-m3/mole)
VP: 0.0078 mm Hg (source: MPBPVP)
WS: 1.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: -4.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9626
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8985 (weeks )
Biowin4 (Primary Survey Model) : 3.8335 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7298
Biowin6 (MITI Non-Linear Model): 0.8390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4815
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): 1.79 Pa (0.0134 mm Hg)
Log Koa (Koawin est ): 6.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E-006
Octanol/air (Koa) model: 4.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.06E-005
Mackay model : 0.000134
Octanol/air (Koa) model: 3.75E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.7975 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.75E-005 (Junge-Pankow, Mackay avg)
3.75E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.45 L/kg (MCI method)
Log Koc: 1.809 (MCI method)
Koc : 64.21 L/kg (Kow method)
Log Koc: 1.808 (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 = 0.992 (BCF = 9.818 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6512 days (HL = 0.2233 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.781)
Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.781)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 1.31E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 541.5 hours (22.56 days)
Half-Life from Model Lake : 6009 hours (250.4 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.727 7.17 1000
Water 29.6 360 1000
Soil 69.6 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 433 hr