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CAS Number: 5555-90-8
SMILES : Cc1ccc(o1)C=CC=O
CHEM : (E)-3-(5-methylfuran-2-yl)prop-2-enal
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.19 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2865
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-006 atm-m3/mole (1.79E-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: 1.188E-005 atm-m3/mole (1.204E+000 Pa-m3/mole)
VP: 0.19 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -4.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.883
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0220
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8458 (weeks )
Biowin4 (Primary Survey Model) : 3.7794 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7888
Biowin6 (MITI Non-Linear Model): 0.8747
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2490
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): 23.5 Pa (0.176 mm Hg)
Log Koa (Koawin est ): 5.883
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-007
Octanol/air (Koa) model: 1.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.62E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 1.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.5920 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 138.1760 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.929 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.42E-006 (Junge-Pankow, Mackay avg)
1.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.42 L/kg (MCI method)
Log Koc: 1.511 (MCI method)
Koc : 45.53 L/kg (Kow method)
Log Koc: 1.658 (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 = 0.812 (BCF = 6.483 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6422 days (HL = 0.2279 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.768 (BCF = 5.862)
Log BAF Arnot-Gobas method (upper trophic) = 0.768 (BAF = 5.862)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 1.76E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 389.3 hours (16.22 days)
Half-Life from Model Lake : 4345 hours (181.1 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.226 1.87 1000
Water 33.3 360 1000
Soil 66.4 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 405 hr