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CAS Num: 000104-61-0

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

CHEM : 2(3H)-Furanone, dihydro-5-pentyl-

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ 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) = 2.08

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

Boiling Pt (deg C): 265.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0118 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.57 (Mean VP of Antoine & Grain methods)

BP (exp database): 136 @ 12.8 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 1201

log Kow used: 2.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 228.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)

Group Method: 1.69E-004 atm-m3/mole (1.71E+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: 2.020E-006 atm-m3/mole (2.046E-001 Pa-m3/mole)

VP: 0.0118 mm Hg (source: MPBPVP)

WS: 1.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (KowWin est)

Log Kaw used: -1.762 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9558

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1204 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8411

Biowin6 (MITI Non-Linear Model): 0.9271

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5140

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): 1.59 Pa (0.0119 mm Hg)

Log Koa (Koawin est ): 3.842

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

Mackay model : 1.89E-006

Octanol/air (Koa) model: 1.71E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.83E-005

Mackay model : 0.000151

Octanol/air (Koa) model: 1.36E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.6930 E-12 cm3/molecule-sec

Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.242 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00011 (Junge-Pankow, Mackay avg)

1.36E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 102.3 L/kg (Kow method)

Log Koc: 2.010 (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 = 1.037 (BCF = 10.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4791 days (HL = 0.03319 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.756 (BCF = 5.701)

Log BAF Arnot-Gobas method (upper trophic) = 0.756 (BAF = 5.701)

log Kow used: 2.08 (estimated)

Volatilization from Water:

Henry LC: 0.000169 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.606 hours

Half-Life from Model Lake : 166 hours (6.915 days)

Removal In Wastewater Treatment:

Total removal: 9.82 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.10 percent

Total to Air: 7.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.88 26.5 1000

Water 26.5 208 1000

Soil 68.5 416 1000

Sediment 0.149 1.87e+003 0

Persistence Time: 247 hr

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