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CAS Num: 042370-07-0

SMILES : O=C(C(C(CC1C2)C2)C1(C)C)C

CHEM : Ethanone, 1-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)-

MOL FOR: C11 H18 O1

MOL WT : 166.27

------------------------------ 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) = 2.80

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

Boiling Pt (deg C): 211.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.303 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 40.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 262.5

log Kow used: 2.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 255.54 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.29E-005 atm-m3/mole (9.42E+000 Pa-m3/mole)

Group Method: 2.23E-005 atm-m3/mole (2.26E+000 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: 2.525E-004 atm-m3/mole (2.559E+001 Pa-m3/mole)

VP: 0.303 mm Hg (source: MPBPVP)

WS: 263 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.80 (KowWin est)

Log Kaw used: -2.420 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.220

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4913

Biowin2 (Non-Linear Model) : 0.1782

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5971 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4322 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5006

Biowin6 (MITI Non-Linear Model): 0.3402

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3704

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): 37.5 Pa (0.281 mm Hg)

Log Koa (Koawin est ): 5.220

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

Mackay model : 8.01E-008

Octanol/air (Koa) model: 4.07E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.89E-006

Mackay model : 6.41E-006

Octanol/air (Koa) model: 3.26E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.4001 E-12 cm3/molecule-sec

Half-Life = 1.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.341 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.65E-006 (Junge-Pankow, Mackay avg)

3.26E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 226.2 L/kg (MCI method)

Log Koc: 2.354 (MCI method)

Koc : 467.2 L/kg (Kow method)

Log Koc: 2.669 (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 = 1.511 (BCF = 32.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1267 days (HL = 1.339 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.775 (BCF = 59.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.775 (BAF = 59.6)

log Kow used: 2.80 (estimated)

Volatilization from Water:

Henry LC: 2.23E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 35.17 hours (1.465 days)

Half-Life from Model Lake : 491.8 hours (20.49 days)

Removal In Wastewater Treatment:

Total removal: 5.46 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.16 percent

Total to Air: 1.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.08 24.7 1000

Water 19.9 900 1000

Soil 78.7 1.8e+003 1000

Sediment 0.261 8.1e+003 0

Persistence Time: 938 hr

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