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CAS Number: 104-50-7

SMILES : O=C(OC(C1)CCCC)C1

CHEM : 2(3H)-Furanone, 5-butyldihydro-

MOL FOR: C8 H14 O2

MOL WT : 142.20

------------------------------ 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) = 1.59

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

Boiling Pt (deg C): 248.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.46 (Mean VP of Antoine & Grain methods)

BP (exp database): 234 deg C

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

Water Solubility at 25 deg C (mg/L): 3632

log Kow used: 1.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 716.71 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.19E-004 atm-m3/mole (3.23E+001 Pa-m3/mole)

Group Method: 1.20E-004 atm-m3/mole (1.21E+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: 3.266E-006 atm-m3/mole (3.309E-001 Pa-m3/mole)

VP: 0.0634 mm Hg (source: MPBPVP)

WS: 3.63E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.59 (KowWin est)

Log Kaw used: -1.885 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.475

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9625

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1406 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8334

Biowin6 (MITI Non-Linear Model): 0.9254

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4880

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): 8.03 Pa (0.0602 mm Hg)

Log Koa (Koawin est ): 3.475

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

Mackay model : 3.74E-007

Octanol/air (Koa) model: 7.33E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.35E-005

Mackay model : 2.99E-005

Octanol/air (Koa) model: 5.86E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.2799 E-12 cm3/molecule-sec

Half-Life = 1.292 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.502 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.17E-005 (Junge-Pankow, Mackay avg)

5.86E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 65.84 L/kg (MCI method)

Log Koc: 1.818 (MCI method)

Koc : 54.83 L/kg (Kow method)

Log Koc: 1.739 (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 = 0.713 (BCF = 5.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6182 days (HL = 0.02409 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.581)

Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.581)

log Kow used: 1.59 (estimated)

Volatilization from Water:

Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.035 hours

Half-Life from Model Lake : 176.7 hours (7.364 days)

Removal In Wastewater Treatment:

Total removal: 7.63 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 5.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.48 31 1000

Water 28.6 208 1000

Soil 65.8 416 1000

Sediment 0.115 1.87e+003 0

Persistence Time: 243 hr

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