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CAS Num: 000098-52-2
SMILES : OC(CCC(C(C)(C)C)C1)C1
CHEM : Cyclohexanol, 4-(1,1-dimethylethyl)-
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.42
Log Kow (Exper. database match) = 3.23
Exper. Ref: US EPA (2004)
Log Kow (Exper. database match) = 3.02
Exper. Ref: FUNASAKI,N ET AL. (1986)
Log Kow (Exper. database match) = 3.09
Exper. Ref: FUNASAKI,N ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 216.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0108 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45 (Modified Grain method)
MP (exp database): 62-70 deg C
BP (exp database): 110-115 @ 15 mm Hg deg C
VP (exp database): 7.00E-02 mm Hg (9.33E+000 Pa) at 20 deg C
Subcooled liquid VP: 0.163 mm Hg (20 deg C, exp database VP )
: 21.7 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 528.9
log Kow used: 3.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 100 mg/L (20 deg C)
Exper. Ref: US EPA (2004)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1326.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-005 atm-m3/mole (1.54E+000 Pa-m3/mole)
Group Method: 2.13E-005 atm-m3/mole (2.16E+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: 4.199E-006 atm-m3/mole (4.254E-001 Pa-m3/mole)
VP: 0.0108 mm Hg (source: MPBPVP)
WS: 529 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (exp database)
Log Kaw used: -3.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.297
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6479
Biowin2 (Non-Linear Model) : 0.5459
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8017 (weeks )
Biowin4 (Primary Survey Model) : 3.5983 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5810
Biowin6 (MITI Non-Linear Model): 0.5406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0053
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): 21.7 Pa (0.163 mm Hg)
Log Koa (Koawin est ): 6.297
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-007
Octanol/air (Koa) model: 4.86E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-006
Mackay model : 1.1E-005
Octanol/air (Koa) model: 3.89E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1767 E-12 cm3/molecule-sec
Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.361 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.01E-006 (Junge-Pankow, Mackay avg)
3.89E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.25 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 167 L/kg (Kow method)
Log Koc: 2.223 (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 = 1.706 (BCF = 50.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2026 days (HL = 0.6272 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.938 (BCF = 86.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.938 (BAF = 86.66)
log Kow used: 3.09 (expkow database)
Volatilization from Water:
Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 35.64 hours (1.485 days)
Half-Life from Model Lake : 493.6 hours (20.57 days)
Removal In Wastewater Treatment:
Total removal: 7.60 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.36 percent
Total to Air: 1.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.38 12.7 1000
Water 28.4 360 1000
Soil 70.1 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 417 hr