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CAS Number: 770-27-4

SMILES : o1c(C=C(CC)C(=O))ccc1

CHEM : 2-(furan-2-ylmethylidene)butanal

MOL FOR: C9 H10 O2

MOL WT : 150.18

------------------------------ 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) = 2.23

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

Boiling Pt (deg C): 226.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0937 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 951.1

log Kow used: 2.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5805.6 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 : 3.33E-006 atm-m3/mole (3.37E-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: 1.947E-005 atm-m3/mole (1.973E+000 Pa-m3/mole)

VP: 0.0937 mm Hg (source: MPBPVP)

WS: 951 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.23 (KowWin est)

Log Kaw used: -3.866 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.096

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9607

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8896 (weeks )

Biowin4 (Primary Survey Model) : 3.8277 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7574

Biowin6 (MITI Non-Linear Model): 0.8547

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5453

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): 11.7 Pa (0.0879 mm Hg)

Log Koa (Koawin est ): 6.096

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

Mackay model : 2.56E-007

Octanol/air (Koa) model: 3.06E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.25E-006

Mackay model : 2.05E-005

Octanol/air (Koa) model: 2.45E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.6016 E-12 cm3/molecule-sec

Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.499 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):

1.49E-005 (Junge-Pankow, Mackay avg)

2.45E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 61.83 L/kg (MCI method)

Log Koc: 1.791 (MCI method)

Koc : 84.98 L/kg (Kow method)

Log Koc: 1.929 (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 = 1.136 (BCF = 13.67 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1813 days (HL = 0.6587 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.236 (BCF = 17.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.236 (BAF = 17.22)

log Kow used: 2.23 (estimated)

Volatilization from Water:

Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 216.7 hours (9.03 days)

Half-Life from Model Lake : 2467 hours (102.8 days)

Removal In Wastewater Treatment:

Total removal: 2.71 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.42 percent

Total to Air: 0.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.277 2.42 1000

Water 30 360 1000

Soil 69.6 720 1000

Sediment 0.131 3.24e+003 0

Persistence Time: 422 hr

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