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CAS Number: 10599-59-4

SMILES : CC(C)c1ccco1

CHEM : 2-(1-methylethyl)furan

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) = 2.82

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

Boiling Pt (deg C): 117.84 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.29E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 425.5

log Kow used: 2.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 869.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.05E-002 atm-m3/mole (1.06E+003 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: 5.859E-003 atm-m3/mole (5.937E+002 Pa-m3/mole)

VP: 17.2 mm Hg (source: MPBPVP)

WS: 426 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.82 (KowWin est)

Log Kaw used: -0.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.187

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7498

Biowin2 (Non-Linear Model) : 0.8830

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8809 (weeks )

Biowin4 (Primary Survey Model) : 3.6203 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4001

Biowin6 (MITI Non-Linear Model): 0.5018

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3093

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): 2.15E+003 Pa (16.1 mm Hg)

Log Koa (Koawin est ): 3.187

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

Mackay model : 1.4E-009

Octanol/air (Koa) model: 3.78E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.05E-008

Mackay model : 1.12E-007

Octanol/air (Koa) model: 3.02E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.3594 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.305 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.11E-008 (Junge-Pankow, Mackay avg)

3.02E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 382.9 L/kg (MCI method)

Log Koc: 2.583 (MCI method)

Koc : 279.9 L/kg (Kow method)

Log Koc: 2.447 (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 = 1.527 (BCF = 33.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3059 days (HL = 0.4945 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.714 (BCF = 51.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.714 (BAF = 51.74)

log Kow used: 2.82 (estimated)

Volatilization from Water:

Henry LC: 0.0105 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.13 hours

Half-Life from Model Lake : 100.3 hours (4.18 days)

Removal In Wastewater Treatment:

Total removal: 80.72 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 2.27 percent

Total to Air: 78.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.16 2.61 1000

Water 49.1 360 1000

Soil 48 720 1000

Sediment 0.776 3.24e+003 0

Persistence Time: 127 hr

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