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CAS Num: 018309-28-9

SMILES : O=C(CC(C1)C)C(C1)C(C)C

CHEM : CYCLOHEXANONE, 5-METHYL-2-(1-METHYLETHYL)-, (2S-CIS)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 2.87

Log Kow (Exper. database match) = 3.05

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 212.98 (Adapted Stein & Brown method)

Melting Pt (deg C): -1.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.37 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 49.4 (Mean VP of Antoine & Grain methods)

MP (exp database): -6 deg C

BP (exp database): 207 deg C

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

Water Solubility at 25 deg C (mg/L): 180.5

log Kow used: 3.05 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 688 mg/L (25 deg C)

Exper. Ref: SUZUKI,T (1991)

Water Sol (Exper. database match) = 497 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 895.86 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 Pa-m3/mole)

Group Method: 1.14E-004 atm-m3/mole (1.16E+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: 4.160E-004 atm-m3/mole (4.216E+001 Pa-m3/mole)

VP: 0.37 mm Hg (source: MPBPVP)

WS: 181 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.05 (exp database)

Log Kaw used: -2.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.237

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6809

Biowin2 (Non-Linear Model) : 0.5903

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8358 (weeks )

Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4056

Biowin6 (MITI Non-Linear Model): 0.3352

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2415

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): 45.6 Pa (0.342 mm Hg)

Log Koa (Koawin est ): 5.237

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

Mackay model : 6.58E-008

Octanol/air (Koa) model: 4.24E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.38E-006

Mackay model : 5.26E-006

Octanol/air (Koa) model: 3.39E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.3304 E-12 cm3/molecule-sec

Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.875 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.82E-006 (Junge-Pankow, Mackay avg)

3.39E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 136.2 L/kg (MCI method)

Log Koc: 2.134 (MCI method)

Koc : 642.3 L/kg (Kow method)

Log Koc: 2.808 (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 = 1.679 (BCF = 47.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3173 days (HL = 0.4817 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.870 (BCF = 74.16)

Log BAF Arnot-Gobas method (upper trophic) = 1.870 (BAF = 74.16)

log Kow used: 3.05 (expkow database)

Volatilization from Water:

Henry LC: 0.000114 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.646 hours

Half-Life from Model Lake : 187.5 hours (7.815 days)

Removal In Wastewater Treatment:

Total removal: 11.17 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.83 percent

Total to Air: 5.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.43 9.75 1000

Water 24.8 360 1000

Soil 73.6 720 1000

Sediment 0.179 3.24e+003 0

Persistence Time: 385 hr

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