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CAS Num: 016587-71-6
SMILES : O=C(CCC(C(CC)(C)C)C1)C1
CHEM : Cyclohexanone, 4-(1,1-dimethylpropyl)-
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.121 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 78.72
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 399.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.11E-004 atm-m3/mole (2.14E+001 Pa-m3/mole)
Group Method: 1.04E-004 atm-m3/mole (1.06E+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: 3.403E-004 atm-m3/mole (3.449E+001 Pa-m3/mole)
VP: 0.121 mm Hg (source: MPBPVP)
WS: 78.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -2.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4903
Biowin2 (Non-Linear Model) : 0.1741
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5389
Biowin6 (MITI Non-Linear Model): 0.5509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5434
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): 15.3 Pa (0.115 mm Hg)
Log Koa (Koawin est ): 5.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-007
Octanol/air (Koa) model: 7.14E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-006
Mackay model : 1.57E-005
Octanol/air (Koa) model: 5.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9448 E-12 cm3/molecule-sec
Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.050 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.14E-005 (Junge-Pankow, Mackay avg)
5.72E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 1003 L/kg (Kow method)
Log Koc: 3.001 (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 = 1.908 (BCF = 80.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2460 days (HL = 0.5675 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.096 (BCF = 124.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.9)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.627 hours
Half-Life from Model Lake : 202.9 hours (8.453 days)
Removal In Wastewater Treatment:
Total removal: 15.24 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.52 percent
Total to Air: 4.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 16.1 1000
Water 17.8 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.24 8.1e+003 0
Persistence Time: 814 hr