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CAS Number:
SMILES : CC1CCC(C(=O)(C))C(O)C1
CHEM : 1-(2-hydroxy-4-methylcyclohexyl)ethanone
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00339 (Modified Grain method)
VP (Pa, 25 deg C) : 0.452 (Modified Grain method)
Subcooled liquid VP: 0.0037 mm Hg (25 deg C, Mod-Grain method)
: 0.493 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.819e+004
log Kow used: 0.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75905 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 : 4.37E-009 atm-m3/mole (4.43E-004 Pa-m3/mole)
Group Method: 1.28E-009 atm-m3/mole (1.30E-004 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: 1.825E-008 atm-m3/mole (1.849E-003 Pa-m3/mole)
VP: 0.00339 mm Hg (source: MPBPVP)
WS: 3.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (KowWin est)
Log Kaw used: -6.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8387
Biowin2 (Non-Linear Model) : 0.8108
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9914 (weeks )
Biowin4 (Primary Survey Model) : 3.7296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6236
Biowin6 (MITI Non-Linear Model): 0.5531
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1761
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.493 Pa (0.0037 mm Hg)
Log Koa (Koawin est ): 7.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E-006
Octanol/air (Koa) model: 1.12E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00022
Mackay model : 0.000486
Octanol/air (Koa) model: 0.000893
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.4237 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.826 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000353 (Junge-Pankow, Mackay avg)
0.000893 (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 : 16.32 L/kg (Kow method)
Log Koc: 1.213 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0816 days (HL = 0.08286 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.192 (BCF = 1.554)
Log BAF Arnot-Gobas method (upper trophic) = 0.192 (BAF = 1.554)
log Kow used: 0.91 (estimated)
Volatilization from Water:
Henry LC: 1.28E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.717E+005 hours (2.382E+004 days)
Half-Life from Model Lake : 6.237E+006 hours (2.599E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0262 5.65 1000
Water 30.9 360 1000
Soil 69 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 624 hr