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CAS Number: 7500-42-7
SMILES : CC1(CCCC(C1(=O))(C)O)C
CHEM : 2-hydroxy-2,6,6-trimethylcyclohexan-1-one
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00321 (Modified Grain method)
VP (Pa, 25 deg C) : 0.428 (Modified Grain method)
Subcooled liquid VP: 0.00553 mm Hg (25 deg C, Mod-Grain method)
: 0.737 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6304
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4953.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-005 atm-m3/mole (1.89E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.047E-007 atm-m3/mole (1.061E-002 Pa-m3/mole)
VP: 0.00321 mm Hg (source: MPBPVP)
WS: 6.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -3.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.947
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3121
Biowin2 (Non-Linear Model) : 0.0427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4072 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2932 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5608
Biowin6 (MITI Non-Linear Model): 0.6023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8230
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): 0.737 Pa (0.00553 mm Hg)
Log Koa (Koawin est ): 4.947
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.07E-006
Octanol/air (Koa) model: 2.17E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000147
Mackay model : 0.000325
Octanol/air (Koa) model: 1.74E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.1050 E-12 cm3/molecule-sec
Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000236 (Junge-Pankow, Mackay avg)
1.74E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 52.66 L/kg (Kow method)
Log Koc: 1.721 (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 = 0.874 (BCF = 7.489 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1281 days (HL = 0.07446 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.742 (BCF = 5.52)
Log BAF Arnot-Gobas method (upper trophic) = 0.742 (BAF = 5.52)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 1.87E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 40.41 hours (1.684 days)
Half-Life from Model Lake : 545.6 hours (22.73 days)
Removal In Wastewater Treatment:
Total removal: 3.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 1.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 21.2 1000
Water 43.5 900 1000
Soil 54.5 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 568 hr