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CAS Number: 108943-47-1

SMILES : O=C1OC(CCCCCCC)CCC1

CHEM : (6S)-6-heptyloxan-2-one

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 312.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00099 (Modified Grain method)

VP (Pa, 25 deg C) : 0.132 (Modified Grain method)

MP (exp database): -12 deg C

BP (exp database): 126 @ 1 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 41.54

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11.426 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)

Group Method: 4.77E-004 atm-m3/mole (4.83E+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: 6.219E-006 atm-m3/mole (6.301E-001 Pa-m3/mole)

VP: 0.00099 mm Hg (source: MPBPVP)

WS: 41.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -1.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.943

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9357

Biowin2 (Non-Linear Model) : 0.9978

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1995 (weeks )

Biowin4 (Primary Survey Model) : 4.0597 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8344

Biowin6 (MITI Non-Linear Model): 0.9186

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4460

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): 0.132 Pa (0.00099 mm Hg)

Log Koa (Koawin est ): 4.943

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

Mackay model : 2.27E-005

Octanol/air (Koa) model: 2.15E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00082

Mackay model : 0.00181

Octanol/air (Koa) model: 1.72E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2596 E-12 cm3/molecule-sec

Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.894 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00132 (Junge-Pankow, Mackay avg)

1.72E-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 : 665.5 L/kg (Kow method)

Log Koc: 2.823 (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 = 2.009 (BCF = 102.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9895 days (HL = 0.1024 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.593 (BCF = 39.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.593 (BAF = 39.15)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.165 hours

Half-Life from Model Lake : 152.6 hours (6.359 days)

Removal In Wastewater Treatment:

Total removal: 28.28 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 12.93 percent

Total to Air: 15.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.31 15.8 1000

Water 18.9 360 1000

Soil 78.3 720 1000

Sediment 0.508 3.24e+003 0

Persistence Time: 392 hr

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