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CAS Number: 60241-69-2
SMILES : O=C(CCC1C(CCCC1C)(C)C)CC
CHEM : 3-Pentanone, 1-(2,2,6-trimethylcyclohexyl)-
MOL FOR: C14 H26 O1
MOL WT : 210.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0135 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79 (Modified Grain method)
Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)
: 2.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.099
log Kow used: 4.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.759 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-004 atm-m3/mole (5.00E+001 Pa-m3/mole)
Group Method: 3.54E-004 atm-m3/mole (3.58E+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: 1.206E-003 atm-m3/mole (1.222E+002 Pa-m3/mole)
VP: 0.0135 mm Hg (source: MPBPVP)
WS: 3.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (KowWin est)
Log Kaw used: -1.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4703
Biowin2 (Non-Linear Model) : 0.1039
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4997 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3686 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5056
Biowin6 (MITI Non-Linear Model): 0.3780
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4115
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): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 6.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 7.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 6.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.8590 E-12 cm3/molecule-sec
Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.187 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-005 (Junge-Pankow, Mackay avg)
6.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1272 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 5967 L/kg (Kow method)
Log Koc: 3.776 (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 v3.01):
Log BCF from regression-based method = 2.832 (BCF = 678.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2861 days (HL = 1.933 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.851 (BCF = 710.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.857 (BAF = 718.9)
log Kow used: 4.80 (estimated)
Volatilization from Water:
Henry LC: 0.000354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.879 hours
Half-Life from Model Lake : 163.9 hours (6.83 days)
Removal In Wastewater Treatment:
Total removal: 72.30 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 67.90 percent
Total to Air: 3.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 14.4 1000
Water 12 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.849 8.1e+003 0
Persistence Time: 877 hr