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CAS Number: 84642-57-9


CHEM : 2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one

MOL FOR: C16 H26 O2

MOL WT : 250.38

------------------------------ 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) = 4.90

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

Boiling Pt (deg C): 339.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.57E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)

Subcooled liquid VP: 0.00047 mm Hg (25 deg C, Mod-Grain method)

: 0.0627 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.545

log Kow used: 4.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 129.54 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.46E-007 atm-m3/mole (1.48E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.614E-005 atm-m3/mole (1.636E+000 Pa-m3/mole)

VP: 7.57E-005 mm Hg (source: MPBPVP)

WS: 1.54 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.90 (KowWin est)

Log Kaw used: -5.224 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.124

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4581

Biowin2 (Non-Linear Model) : 0.0401

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3888 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2886 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4767

Biowin6 (MITI Non-Linear Model): 0.2463

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0964

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0627 Pa (0.00047 mm Hg)

Log Koa (Koawin est ): 10.124

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

Mackay model : 4.79E-005

Octanol/air (Koa) model: 0.00327

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00173

Mackay model : 0.00382

Octanol/air (Koa) model: 0.207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.1296 E-12 cm3/molecule-sec

Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.731 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00277 (Junge-Pankow, Mackay avg)

0.207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 508.1 L/kg (MCI method)

Log Koc: 2.706 (MCI method)

Koc : 1.063E+004 L/kg (Kow method)

Log Koc: 4.027 (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 = 2.899 (BCF = 792 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0425 days (HL = 1.103 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.638 (BCF = 434)

Log BAF Arnot-Gobas method (upper trophic) = 2.640 (BAF = 436.2)

log Kow used: 4.90 (estimated)

Volatilization from Water:

Henry LC: 1.46E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6347 hours (264.5 days)

Half-Life from Model Lake : 6.937E+004 hours (2891 days)

Removal In Wastewater Treatment:

Total removal: 74.28 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 73.63 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.285 9.46 1000

Water 17.5 900 1000

Soil 81.8 1.8e+003 1000

Sediment 0.489 8.1e+003 0

Persistence Time: 1.16e+003 hr

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