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CAS Num: 000067-47-0

SMILES : OCc1ccc(C(=O))o1

CHEM : 2-Furaldehyde, 5-hydroxymethyl-


MOL WT : 126.11

------------------------------ 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) = -0.09

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

Boiling Pt (deg C): 239.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00528 (Modified Grain method)

VP (Pa, 25 deg C) : 0.704 (Modified Grain method)

MP (exp database): 31.5 deg C

BP (exp database): 115 @ 1 mm Hg deg C

Subcooled liquid VP: 0.00604 mm Hg (25 deg C, Mod-Grain method)

: 0.805 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.643e+005

log Kow used: -0.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Benzyl Alcohols

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

Bond Method : 5.41E-010 atm-m3/mole (5.48E-005 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: 2.405E-009 atm-m3/mole (2.437E-004 Pa-m3/mole)

VP: 0.00528 mm Hg (source: MPBPVP)

WS: 3.64E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.09 (KowWin est)

Log Kaw used: -7.655 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.565

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1309

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1028 (weeks )

Biowin4 (Primary Survey Model) : 3.9919 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8702

Biowin6 (MITI Non-Linear Model): 0.9398

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8932

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): 0.805 Pa (0.00604 mm Hg)

Log Koa (Koawin est ): 7.565

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

Mackay model : 3.73E-006

Octanol/air (Koa) model: 9.02E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000135

Mackay model : 0.000298

Octanol/air (Koa) model: 0.000721

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.4272 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.402 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000216 (Junge-Pankow, Mackay avg)

0.000721 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.716 L/kg (Kow method)

Log Koc: 0.235 (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) = -1.8626 days (HL = 0.01372 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.924)

Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.924)

log Kow used: -0.09 (estimated)

Volatilization from Water:

Henry LC: 5.41E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.215E+006 hours (5.064E+004 days)

Half-Life from Model Lake : 1.326E+007 hours (5.524E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.0123 4.8 1000

Water 37.9 360 1000

Soil 62 720 1000

Sediment 0.0709 3.24e+003 0

Persistence Time: 580 hr

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