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CAS Number: 65545-81-5
SMILES : c1ccc(cc1)C(=Cc2ccco2)C=O
CHEM : (E)-3-furan-2-yl-2-phenylprop-2-enal
MOL FOR: C13 H10 O2
MOL WT : 198.22
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0004 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0534 (Modified Grain method)
Subcooled liquid VP: 0.00102 mm Hg (25 deg C, Mod-Grain method)
: 0.137 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 134.7
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 333.74 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 : 7.16E-008 atm-m3/mole (7.25E-003 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: 7.745E-007 atm-m3/mole (7.848E-002 Pa-m3/mole)
VP: 0.0004 mm Hg (source: MPBPVP)
WS: 135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -5.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.484
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0659
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8055 (weeks )
Biowin4 (Primary Survey Model) : 3.7633 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6058
Biowin6 (MITI Non-Linear Model): 0.6310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3399
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): 0.136 Pa (0.00102 mm Hg)
Log Koa (Koawin est ): 8.484
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-005
Octanol/air (Koa) model: 7.48E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000796
Mackay model : 0.00176
Octanol/air (Koa) model: 0.00595
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.3335 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.487 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.032000 E-17 cm3/molecule-sec
Half-Life = 0.284 Days (at 7E11 mol/cm3)
Half-Life = 6.821 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00128 (Junge-Pankow, Mackay avg)
0.00595 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 710.9 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 212.6 L/kg (Kow method)
Log Koc: 2.328 (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 = 1.615 (BCF = 41.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0498 days (HL = 0.8916 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.878 (BCF = 75.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.878 (BAF = 75.55)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 7.16E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.151E+004 hours (479.8 days)
Half-Life from Model Lake : 1.257E+005 hours (5239 days)
Removal In Wastewater Treatment:
Total removal: 5.29 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.17 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.179 2.07 1000
Water 23.8 360 1000
Soil 75.4 720 1000
Sediment 0.628 3.24e+003 0
Persistence Time: 490 hr