SMILES : O=C(C(C1(C2)C(C)C)C1)C2
CHEM : Bicyclo 3.1.0 hexan-2-one, 5-(1-methylethyl)-
CAS NUM: 000513-20-2
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.27E-005 atm-m3/mole
Group Method: 9.30E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.692E-004 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 71.94
Log Koc: 1.857
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.016 (BCF = 10.38)
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: 114.5 hours (4.769 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 1.83 50.3 1000
Water 26.5 900 1000
Soil 71.6 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 848 hr