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CAS Number: 15456-69-6

SMILES : O=C(OC1CC=CCCCCC)CC1

CHEM : 2(3H)-FURANONE, DIHYDRO-5-(2-OCTENYL)-

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 3.33

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

Boiling Pt (deg C): 315.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000844 (Modified Grain method)

VP (Pa, 25 deg C) : 0.113 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 64.91

log Kow used: 3.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.563 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.71E-004 atm-m3/mole (8.82E+001 Pa-m3/mole)

Group Method: 1.25E-004 atm-m3/mole (1.27E+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: 3.358E-006 atm-m3/mole (3.403E-001 Pa-m3/mole)

VP: 0.000844 mm Hg (source: MPBPVP)

WS: 64.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.33 (KowWin est)

Log Kaw used: -1.448 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.778

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9367

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2039 (weeks )

Biowin4 (Primary Survey Model) : 4.0626 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7837

Biowin6 (MITI Non-Linear Model): 0.8668

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3930

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): 0.113 Pa (0.000844 mm Hg)

Log Koa (Koawin est ): 4.778

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

Mackay model : 2.67E-005

Octanol/air (Koa) model: 1.47E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000962

Mackay model : 0.00213

Octanol/air (Koa) model: 1.18E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.9776 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 74.5776 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00155 (Junge-Pankow, Mackay avg)

1.18E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 502.8 L/kg (Kow method)

Log Koc: 2.701 (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 = 1.867 (BCF = 73.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9732 days (HL = 0.1064 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.573 (BCF = 37.45)

Log BAF Arnot-Gobas method (upper trophic) = 1.573 (BAF = 37.45)

log Kow used: 3.33 (estimated)

Volatilization from Water:

Henry LC: 0.000125 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.992 hours

Half-Life from Model Lake : 204.7 hours (8.528 days)

Removal In Wastewater Treatment:

Total removal: 14.85 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.27 percent

Total to Air: 5.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.191 1.36 1000

Water 21.2 360 1000

Soil 78.1 720 1000

Sediment 0.568 3.24e+003 0

Persistence Time: 423 hr

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