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CAS Num: 000137-03-1

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

CHEM : Cyclopentanone, 2-heptyl-

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 4.00

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

Boiling Pt (deg C): 263.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0178 (Modified Grain method)

VP (Pa, 25 deg C) : 2.38 (Modified Grain method)

Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)

: 2.96 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 20.63

log Kow used: 4.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.789 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.80E-004 atm-m3/mole (2.84E+001 Pa-m3/mole)

Group Method: 1.58E-004 atm-m3/mole (1.60E+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: 2.070E-004 atm-m3/mole (2.097E+001 Pa-m3/mole)

VP: 0.0178 mm Hg (source: MPBPVP)

WS: 20.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.00 (KowWin est)

Log Kaw used: -1.941 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.941

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7760

Biowin2 (Non-Linear Model) : 0.8594

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0722 (weeks )

Biowin4 (Primary Survey Model) : 3.8316 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6560

Biowin6 (MITI Non-Linear Model): 0.7812

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1178

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): 2.96 Pa (0.0222 mm Hg)

Log Koa (Koawin est ): 5.941

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

Mackay model : 1.01E-006

Octanol/air (Koa) model: 2.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-005

Mackay model : 8.11E-005

Octanol/air (Koa) model: 1.71E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.1438 E-12 cm3/molecule-sec

Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.705 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.88E-005 (Junge-Pankow, Mackay avg)

1.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 598.6 L/kg (MCI method)

Log Koc: 2.777 (MCI method)

Koc : 2154 L/kg (Kow method)

Log Koc: 3.333 (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 = 2.306 (BCF = 202.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2299 days (HL = 0.589 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.304 (BAF = 201.5)

log Kow used: 4.00 (estimated)

Volatilization from Water:

Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.381 hours

Half-Life from Model Lake : 182.8 hours (7.618 days)

Removal In Wastewater Treatment:

Total removal: 34.29 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 28.93 percent

Total to Air: 5.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.66 13.4 1000

Water 20.7 360 1000

Soil 77.2 720 1000

Sediment 0.473 3.24e+003 0

Persistence Time: 421 hr

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