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CAS Number: 39511-08-5
SMILES : c1coc(c1)C=CC=O
CHEM : (E)-3-(furan-2-yl)prop-2-enal
MOL FOR: C7 H6 O2
MOL WT : 122.12
------------------------------ 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) = 1.19
Log Kow (Exper. database match) = 1.15
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.252 (Modified Grain method)
VP (Pa, 25 deg C) : 33.7 (Modified Grain method)
MP (exp database): 54 deg C
BP (exp database): 135 @ 14 mm Hg deg C
Subcooled liquid VP: 0.467 mm Hg (25 deg C, Mod-Grain method)
: 62.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.027e+004
log Kow used: 1.15 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34067 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 : 1.60E-006 atm-m3/mole (1.62E-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: 3.943E-006 atm-m3/mole (3.995E-001 Pa-m3/mole)
VP: 0.252 mm Hg (source: MPBPVP)
WS: 1.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (exp database)
Log Kaw used: -4.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9740
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9516 (weeks )
Biowin4 (Primary Survey Model) : 3.8682 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7972
Biowin6 (MITI Non-Linear Model): 0.8967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5253
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): 62.3 Pa (0.467 mm Hg)
Log Koa (Koawin est ): 5.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82E-008
Octanol/air (Koa) model: 5.3E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-006
Mackay model : 3.85E-006
Octanol/air (Koa) model: 4.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.1303 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 76.7143 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.673 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):
2.8E-006 (Junge-Pankow, Mackay avg)
4.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.2 L/kg (MCI method)
Log Koc: 1.305 (MCI method)
Koc : 21.47 L/kg (Kow method)
Log Koc: 1.332 (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 = 0.426 (BCF = 2.665 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6106 days (HL = 0.2452 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.351 (BCF = 2.246)
Log BAF Arnot-Gobas method (upper trophic) = 0.351 (BAF = 2.246)
log Kow used: 1.15 (expkow database)
Volatilization from Water:
Henry LC: 1.6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 405.5 hours (16.9 days)
Half-Life from Model Lake : 4516 hours (188.2 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.417 3.39 1000
Water 35.9 360 1000
Soil 63.5 720 1000
Sediment 0.0962 3.24e+003 0
Persistence Time: 391 hr