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CAS Num: 023361-88-8

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

CHEM : Ethanone, 1-(2,5,5-trimethylcycloheptyl)-

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) = 3.81

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

Boiling Pt (deg C): 232.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.109 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 29.66

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 210.8 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: 2.28E-004 atm-m3/mole (2.31E+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: 8.816E-004 atm-m3/mole (8.932E+001 Pa-m3/mole)

VP: 0.109 mm Hg (source: MPBPVP)

WS: 29.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -1.941 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.751

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4837

Biowin2 (Non-Linear Model) : 0.1473

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5617 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4091 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4606

Biowin6 (MITI Non-Linear Model): 0.3230

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6095

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): 13.7 Pa (0.103 mm Hg)

Log Koa (Koawin est ): 5.751

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

Mackay model : 2.18E-007

Octanol/air (Koa) model: 1.38E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-006

Mackay model : 1.75E-005

Octanol/air (Koa) model: 1.11E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.8308 E-12 cm3/molecule-sec

Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.162 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.27E-005 (Junge-Pankow, Mackay avg)

1.11E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 361.5 L/kg (MCI method)

Log Koc: 2.558 (MCI method)

Koc : 1691 L/kg (Kow method)

Log Koc: 3.228 (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 = 2.184 (BCF = 152.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0799 days (HL = 1.202 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.464 (BCF = 291.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.465 (BAF = 291.5)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 0.000228 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.845 hours

Half-Life from Model Lake : 166.1 hours (6.92 days)

Removal In Wastewater Treatment:

Total removal: 28.99 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 21.06 percent

Total to Air: 7.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.07 12.3 1000

Water 15.4 900 1000

Soil 83.2 1.8e+003 1000

Sediment 0.312 8.1e+003 0

Persistence Time: 768 hr

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