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CAS Num: 007011-83-8

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

CHEM : 2(3H)-Furanone, 5-hexyldihydro-5-methyl-

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.02

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

Boiling Pt (deg C): 289.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00299 (Modified Grain method)

VP (Pa, 25 deg C) : 0.399 (Modified Grain method)

Subcooled liquid VP: 0.00348 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 138.1

log Kow used: 3.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33.403 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)

Group Method: 2.18E-004 atm-m3/mole (2.21E+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: 5.250E-006 atm-m3/mole (5.319E-001 Pa-m3/mole)

VP: 0.00299 mm Hg (source: MPBPVP)

WS: 138 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.02 (KowWin est)

Log Kaw used: -1.516 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7585

Biowin2 (Non-Linear Model) : 0.9900

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0184 (weeks )

Biowin4 (Primary Survey Model) : 3.9265 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8626

Biowin6 (MITI Non-Linear Model): 0.9376

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0868

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): 0.464 Pa (0.00348 mm Hg)

Log Koa (Koawin est ): 4.536

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

Mackay model : 6.47E-006

Octanol/air (Koa) model: 8.43E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000233

Mackay model : 0.000517

Octanol/air (Koa) model: 6.75E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.2679 E-12 cm3/molecule-sec

Half-Life = 1.294 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.524 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000375 (Junge-Pankow, Mackay avg)

6.75E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 327.3 L/kg (MCI method)

Log Koc: 2.515 (MCI method)

Koc : 338.8 L/kg (Kow method)

Log Koc: 2.530 (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 = 1.660 (BCF = 45.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3024 days (HL = 0.04984 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.242 (BCF = 17.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.242 (BAF = 17.48)

log Kow used: 3.02 (estimated)

Volatilization from Water:

Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.031 hours

Half-Life from Model Lake : 168.7 hours (7.03 days)

Removal In Wastewater Treatment:

Total removal: 14.60 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.44 percent

Total to Air: 9.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.57 31.1 1000

Water 21 360 1000

Soil 75.1 720 1000

Sediment 0.293 3.24e+003 0

Persistence Time: 401 hr

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