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CAS Num: 000098-01-1

SMILES : O=Cc(occ1)c1

CHEM : 2-Furancarboxaldehyde


MOL WT : 96.09

------------------------------ 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) = 0.83

Log Kow (Exper. database match) = 0.41

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 143.82 (Adapted Stein & Brown method)

Melting Pt (deg C): -29.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.32 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 309 (Mean VP of Antoine & Grain methods)

MP (exp database): -38.1 deg C

BP (exp database): 161.7 deg C

VP (exp database): 2.21E+00 mm Hg (2.95E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 5.358e+004

log Kow used: 0.41 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7.41e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 50738 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 3.77E-06 atm-m3/mole (3.82E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.475E-006 atm-m3/mole (5.547E-001 Pa-m3/mole)

VP: 2.32 mm Hg (source: MPBPVP)

WS: 5.36E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.41 (exp database)

Log Kaw used: -3.812 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.222

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9864

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0092 (weeks )

Biowin4 (Primary Survey Model) : 3.9057 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8623

Biowin6 (MITI Non-Linear Model): 0.9456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6724

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): 295 Pa (2.21 mm Hg)

Log Koa (Koawin est ): 4.222

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

Mackay model : 1.02E-008

Octanol/air (Koa) model: 4.09E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-007

Mackay model : 8.14E-007

Octanol/air (Koa) model: 3.27E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.4206 E-12 cm3/molecule-sec

Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.430 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.91E-007 (Junge-Pankow, Mackay avg)

3.27E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.083 L/kg (MCI method)

Log Koc: 0.784 (MCI method)

Koc : 8.368 L/kg (Kow method)

Log Koc: 0.923 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9689 days (HL = 0.1074 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.047 (BCF = 1.115)

Log BAF Arnot-Gobas method (upper trophic) = 0.047 (BAF = 1.115)

log Kow used: 0.41 (expkow database)

Volatilization from Water:

Henry LC: 3.77E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 153.2 hours (6.385 days)

Half-Life from Model Lake : 1754 hours (73.08 days)

Removal In Wastewater Treatment:

Total removal: 2.07 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.975 7.31 1000

Water 42.4 360 1000

Soil 56.5 720 1000

Sediment 0.0886 3.24e+003 0

Persistence Time: 356 hr

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