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CAS Num: 025524-95-2

SMILES : O=C(OC(CC1)CC=CCC)C1

CHEM : 2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 287.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00369 (Modified Grain method)

VP (Pa, 25 deg C) : 0.492 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 614.3

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 254.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.94E-004 atm-m3/mole (5.01E+001 Pa-m3/mole)

Group Method: 6.29E-005 atm-m3/mole (6.37E+000 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: 1.330E-006 atm-m3/mole (1.347E-001 Pa-m3/mole)

VP: 0.00369 mm Hg (source: MPBPVP)

WS: 614 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -1.695 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.045

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9501

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1030 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7386

Biowin6 (MITI Non-Linear Model): 0.8362

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1950

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): 0.492 Pa (0.00369 mm Hg)

Log Koa (Koawin est ): 4.045

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

Mackay model : 6.1E-006

Octanol/air (Koa) model: 2.72E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00022

Mackay model : 0.000488

Octanol/air (Koa) model: 2.18E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.5284 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 74.1284 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.929 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.731 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):

0.000354 (Junge-Pankow, Mackay avg)

2.18E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 218.7 L/kg (MCI method)

Log Koc: 2.340 (MCI method)

Koc : 144.3 L/kg (Kow method)

Log Koc: 2.159 (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 = 1.219 (BCF = 16.56 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1794 days (HL = 0.06616 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.068 (BCF = 11.69)

Log BAF Arnot-Gobas method (upper trophic) = 1.068 (BAF = 11.69)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.4 hours

Half-Life from Model Lake : 254.9 hours (10.62 days)

Removal In Wastewater Treatment:

Total removal: 5.87 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.57 percent

Total to Air: 3.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.281 1.37 1000

Water 27.1 208 1000

Soil 72.4 416 1000

Sediment 0.223 1.87e+003 0

Persistence Time: 261 hr

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