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CAS Number: 1321-60-4
SMILES : OC(CC(CC1(C)C)C)C1
CHEM : Cyclohexanol, trimethyl-
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0455 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07 (Modified Grain method)
MP (exp database): 37.3 deg C
BP (exp database): 202 deg C
Subcooled liquid VP: 0.0588 mm Hg (25 deg C, Mod-Grain method)
: 7.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 840.8
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2586.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-005 atm-m3/mole (1.16E+000 Pa-m3/mole)
Group Method: 1.51E-005 atm-m3/mole (1.53E+000 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: 1.013E-005 atm-m3/mole (1.026E+000 Pa-m3/mole)
VP: 0.0455 mm Hg (source: MPBPVP)
WS: 841 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -3.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.258
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6546
Biowin2 (Non-Linear Model) : 0.5947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8327 (weeks )
Biowin4 (Primary Survey Model) : 3.6185 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6030
Biowin6 (MITI Non-Linear Model): 0.5821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1148
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): 7.84 Pa (0.0588 mm Hg)
Log Koa (Koawin est ): 6.258
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-007
Octanol/air (Koa) model: 4.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.38E-005
Mackay model : 3.06E-005
Octanol/air (Koa) model: 3.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.0886 E-12 cm3/molecule-sec
Half-Life = 0.591 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.096 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.22E-005 (Junge-Pankow, Mackay avg)
3.56E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 42.17 L/kg (MCI method)
Log Koc: 1.625 (MCI method)
Koc : 136.2 L/kg (Kow method)
Log Koc: 2.134 (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 = 1.598 (BCF = 39.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3133 days (HL = 0.4861 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.789 (BCF = 61.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.789 (BAF = 61.52)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 1.51E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 47.46 hours (1.978 days)
Half-Life from Model Lake : 617.8 hours (25.74 days)
Removal In Wastewater Treatment:
Total removal: 5.92 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.99 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 14.2 1000
Water 31.3 360 1000
Soil 67 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 403 hr