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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

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