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CAS Number: 20843-07-6

SMILES : Cc1cocc1C

CHEM : 3,4-dimethylfuran

MOL FOR: C6 H8 O1

MOL WT : 96.13

------------------------------ 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) = 2.46

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

Boiling Pt (deg C): 108.49 (Adapted Stein & Brown method)

Melting Pt (deg C): -48.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 25.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.46E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 956.1

log Kow used: 2.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1602 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.55E-003 atm-m3/mole (6.63E+002 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: 3.426E-003 atm-m3/mole (3.472E+002 Pa-m3/mole)

VP: 25.9 mm Hg (source: MPBPVP)

WS: 956 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.46 (KowWin est)

Log Kaw used: -0.572 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.032

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8111

Biowin2 (Non-Linear Model) : 0.9426

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8370 (weeks )

Biowin4 (Primary Survey Model) : 3.5720 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5255

Biowin6 (MITI Non-Linear Model): 0.6468

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0983

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): 3.27E+003 Pa (24.5 mm Hg)

Log Koa (Koawin est ): 3.032

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

Mackay model : 9.18E-010

Octanol/air (Koa) model: 2.64E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.32E-008

Mackay model : 7.35E-008

Octanol/air (Koa) model: 2.11E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 129.8810 E-12 cm3/molecule-sec

Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.988 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.33E-008 (Junge-Pankow, Mackay avg)

2.11E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 210.1 L/kg (MCI method)

Log Koc: 2.322 (MCI method)

Koc : 136.3 L/kg (Kow method)

Log Koc: 2.135 (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 = 1.288 (BCF = 19.42 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6709 days (HL = 0.2134 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.342 (BCF = 21.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.342 (BAF = 21.98)

log Kow used: 2.46 (estimated)

Volatilization from Water:

Henry LC: 0.00655 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.088 hours

Half-Life from Model Lake : 94.08 hours (3.92 days)

Removal In Wastewater Treatment:

Total removal: 72.36 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 1.48 percent

Total to Air: 70.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.74 1.98 1000

Water 51.8 360 1000

Soil 46 720 1000

Sediment 0.512 3.24e+003 0

Persistence Time: 122 hr

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