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CAS Num: 000874-66-8

SMILES : O=CC(=Cc(occ1)c1)C

CHEM : 2-Propenal, 3-(2-furanyl)-2-methyl-


MOL WT : 136.15

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.74

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 207.39 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.249 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 33.2 (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) = 18125 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 : 2.50E-006 atm-m3/mole (2.54E-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: 1.557E-005 atm-m3/mole (1.578E+000 Pa-m3/mole)

VP: 0.249 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: -3.991 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.731

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9674

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9206 (weeks )

Biowin4 (Primary Survey Model) : 3.8479 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7497

Biowin6 (MITI Non-Linear Model): 0.8516

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5193

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): 30.5 Pa (0.229 mm Hg)

Log Koa (Koawin est ): 5.731

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.83E-008

Octanol/air (Koa) model: 1.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.55E-006

Mackay model : 7.86E-006

Octanol/air (Koa) model: 1.06E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.6363 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.517 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec

Half-Life = 0.525 Days (at 7E11 mol/cm3)

Half-Life = 12.593 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.7E-006 (Junge-Pankow, Mackay avg)

1.06E-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) = -0.3205 days (HL = 0.4781 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.797 (BCF = 6.269)

Log BAF Arnot-Gobas method (upper trophic) = 0.797 (BAF = 6.269)

log Kow used: 1.74 (estimated)

Volatilization from Water:

Henry LC: 2.5E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 274.5 hours (11.44 days)

Half-Life from Model Lake : 3092 hours (128.8 days)

Removal In Wastewater Treatment:

Total removal: 2.20 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.97 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.295 2.44 1000

Water 33.3 360 1000

Soil 66.3 720 1000

Sediment 0.106 3.24e+003 0

Persistence Time: 404 hr

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