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CAS Num: 013074-65-2

SMILES : O=C(C(CC1)CCCCCC)C1

CHEM : Cyclopentanone, 2-hexyl-

MOL FOR: C11 H20 O1

MOL WT : 168.28

------------------------------ 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) = 3.51

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

Boiling Pt (deg C): 246.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0533 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 63.27

log Kow used: 3.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 101.05 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.11E-004 atm-m3/mole (2.14E+001 Pa-m3/mole)

Group Method: 1.12E-004 atm-m3/mole (1.13E+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: 1.865E-004 atm-m3/mole (1.890E+001 Pa-m3/mole)

VP: 0.0533 mm Hg (source: MPBPVP)

WS: 63.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.51 (KowWin est)

Log Kaw used: -2.064 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.574

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7827

Biowin2 (Non-Linear Model) : 0.8818

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1032 (weeks )

Biowin4 (Primary Survey Model) : 3.8518 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6484

Biowin6 (MITI Non-Linear Model): 0.7770

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1437

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): 6.89 Pa (0.0517 mm Hg)

Log Koa (Koawin est ): 5.574

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

Mackay model : 4.35E-007

Octanol/air (Koa) model: 9.2E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.57E-005

Mackay model : 3.48E-005

Octanol/air (Koa) model: 7.36E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.7308 E-12 cm3/molecule-sec

Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.239 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.53E-005 (Junge-Pankow, Mackay avg)

7.36E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 328.5 L/kg (MCI method)

Log Koc: 2.516 (MCI method)

Koc : 1154 L/kg (Kow method)

Log Koc: 3.062 (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 = 1.982 (BCF = 95.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3690 days (HL = 0.4275 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.070 (BCF = 117.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.070 (BAF = 117.5)

log Kow used: 3.51 (estimated)

Volatilization from Water:

Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.105 hours

Half-Life from Model Lake : 197.2 hours (8.216 days)

Removal In Wastewater Treatment:

Total removal: 17.66 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.75 percent

Total to Air: 4.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.75 14.5 1000

Water 22.3 360 1000

Soil 75.7 720 1000

Sediment 0.312 3.24e+003 0

Persistence Time: 418 hr

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