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CAS Number: 10504-04-8

SMILES : Cc1cc(c(o1)C)C

CHEM : 2,3,5-trimethylfuran

MOL FOR: C7 H10 O1

MOL WT : 110.16

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 131.73 (Adapted Stein & Brown method)

Melting Pt (deg C): -30.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.25 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.23E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 295.2

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 547.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.23E-003 atm-m3/mole (7.32E+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: 4.542E-003 atm-m3/mole (4.602E+002 Pa-m3/mole)

VP: 9.25 mm Hg (source: MPBPVP)

WS: 295 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (KowWin est)

Log Kaw used: -0.529 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.529

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8591

Biowin2 (Non-Linear Model) : 0.9599

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7312 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4832 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5170

Biowin6 (MITI Non-Linear Model): 0.5956

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3747

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.14E+003 Pa (8.56 mm Hg)

Log Koa (Koawin est ): 3.529

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

Mackay model : 2.63E-009

Octanol/air (Koa) model: 8.3E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.49E-008

Mackay model : 2.1E-007

Octanol/air (Koa) model: 6.64E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.53E-007 (Junge-Pankow, Mackay avg)

6.64E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 337.1 L/kg (MCI method)

Log Koc: 2.528 (MCI method)

Koc : 401.1 L/kg (Kow method)

Log Koc: 2.603 (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 = 1.649 (BCF = 44.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7141 days (HL = 0.1931 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.655 (BCF = 45.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.655 (BAF = 45.18)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 0.00723 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.156 hours

Half-Life from Model Lake : 100.6 hours (4.192 days)

Removal In Wastewater Treatment:

Total removal: 74.62 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 3.33 percent

Total to Air: 71.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.889 1.28 1000

Water 47.6 900 1000

Soil 50.6 1.8e+003 1000

Sediment 0.899 8.1e+003 0

Persistence Time: 168 hr

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