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CAS Number: 5916-94-9
SMILES : c1coc(c1)C=CC=CC=O
CHEM : (2E,4E)-5-(furan-2-yl)penta-2,4-dienal
MOL FOR: C9 H8 O2
MOL WT : 148.16
------------------------------ 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) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0536 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1654
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7710.1 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 : 2.02E-006 atm-m3/mole (2.05E-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: 6.318E-006 atm-m3/mole (6.401E-001 Pa-m3/mole)
VP: 0.0536 mm Hg (source: MPBPVP)
WS: 1.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -4.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9616
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8941 (weeks )
Biowin4 (Primary Survey Model) : 3.8306 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7322
Biowin6 (MITI Non-Linear Model): 0.8125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3783
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): 6.83 Pa (0.0512 mm Hg)
Log Koa (Koawin est ): 6.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39E-007
Octanol/air (Koa) model: 2.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.59E-005
Mackay model : 3.52E-005
Octanol/air (Koa) model: 2.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.2343 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.243 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.555200 E-17 cm3/molecule-sec
Half-Life = 0.737 Days (at 7E11 mol/cm3)
Half-Life = 17.685 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.55E-005 (Junge-Pankow, Mackay avg)
2.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.1 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 59.49 L/kg (Kow method)
Log Koc: 1.774 (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 = 0.957 (BCF = 9.054 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2323 days (HL = 0.5858 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.992 (BCF = 9.808)
Log BAF Arnot-Gobas method (upper trophic) = 0.992 (BAF = 9.808)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 2.02E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 354 hours (14.75 days)
Half-Life from Model Lake : 3964 hours (165.2 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.245 2.18 1000
Water 29.7 360 1000
Soil 69.9 720 1000
Sediment 0.136 3.24e+003 0
Persistence Time: 426 hr