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CAS Num: 018999-28-5

SMILES : OC(=O)C=CCCCC

CHEM :

MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ 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) = 2.33

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

Boiling Pt (deg C): 232.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0937 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)

MP (exp database): -19 deg C

BP (exp database): 226.5 deg C

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

Water Solubility at 25 deg C (mg/L): 2389

log Kow used: 2.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1445.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.06E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)

Group Method: 3.88E-007 atm-m3/mole (3.93E-002 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: 6.614E-006 atm-m3/mole (6.702E-001 Pa-m3/mole)

VP: 0.0937 mm Hg (source: MPBPVP)

WS: 2.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.33 (KowWin est)

Log Kaw used: -4.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.693

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8676

Biowin2 (Non-Linear Model) : 0.9753

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5789 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3175 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6730

Biowin6 (MITI Non-Linear Model): 0.7900

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5565

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): 11.7 Pa (0.088 mm Hg)

Log Koa (Koawin est ): 6.693

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

Mackay model : 2.56E-007

Octanol/air (Koa) model: 1.21E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.24E-006

Mackay model : 2.05E-005

Octanol/air (Koa) model: 9.68E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.1380 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 26.7980 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.48E-005 (Junge-Pankow, Mackay avg)

9.68E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.88 L/kg (MCI method)

Log Koc: 1.201 (MCI method)

Koc : 27.83 L/kg (Kow method)

Log Koc: 1.445 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2207 days (HL = 0.6016 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.322 (BCF = 21)

Log BAF Arnot-Gobas method (upper trophic) = 1.322 (BAF = 21)

log Kow used: 2.33 (estimated)

Volatilization from Water:

Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1709 hours (71.23 days)

Half-Life from Model Lake : 1.874E+004 hours (781 days)

Removal In Wastewater Treatment:

Total removal: 2.72 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.60 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.34 8.72 1000

Water 34.7 208 1000

Soil 63.8 416 1000

Sediment 0.0806 1.87e+003 0

Persistence Time: 265 hr

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