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CAS Num: 000513-20-2

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

CHEM : Bicyclo 3.1.0 hexan-2-one, 5-(1-methylethyl)-

MOL FOR: C9 H14 O1

MOL WT : 138.21

------------------------------ 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) = 2.23

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

Boiling Pt (deg C): 186.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.99 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 132 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1064

log Kow used: 2.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1503.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.27E-005 atm-m3/mole (5.34E+000 Pa-m3/mole)

Group Method: 9.30E-006 atm-m3/mole (9.42E-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: 1.692E-004 atm-m3/mole (1.714E+001 Pa-m3/mole)

VP: 0.99 mm Hg (source: MPBPVP)

WS: 1.06E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.23 (KowWin est)

Log Kaw used: -2.667 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.897

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5046

Biowin2 (Non-Linear Model) : 0.2441

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5081

Biowin6 (MITI Non-Linear Model): 0.5713

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5356

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): 121 Pa (0.905 mm Hg)

Log Koa (Koawin est ): 4.897

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

Mackay model : 2.49E-008

Octanol/air (Koa) model: 1.94E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.98E-007

Mackay model : 1.99E-006

Octanol/air (Koa) model: 1.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.2574 E-12 cm3/molecule-sec

Half-Life = 1.709 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.512 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.44E-006 (Junge-Pankow, Mackay avg)

1.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 80.05 L/kg (MCI method)

Log Koc: 1.903 (MCI method)

Koc : 226 L/kg (Kow method)

Log Koc: 2.354 (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 = 1.137 (BCF = 13.72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4370 days (HL = 0.3656 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.209 (BCF = 16.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.209 (BAF = 16.18)

log Kow used: 2.23 (estimated)

Volatilization from Water:

Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 75.21 hours (3.134 days)

Half-Life from Model Lake : 919.1 hours (38.29 days)

Removal In Wastewater Treatment:

Total removal: 3.03 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.41 percent

Total to Air: 0.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.78 50.3 1000

Water 25.5 900 1000

Soil 72.6 1.8e+003 1000

Sediment 0.147 8.1e+003 0

Persistence Time: 867 hr

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