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CAS Number: 589-91-3
SMILES : OC(CCC(C1)C)C1
CHEM : Cyclohexanol, 4-methyl-
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.05
Log Kow (Exper. database match) = 1.79
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.344 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -9.2 deg C
BP (exp database): 174 deg C
VP (exp database): 3.89E-01 mm Hg (5.19E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.008e+004
log Kow used: 1.79 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C)
Exper. Ref: HALL,LH ET AL (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16085 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.50E-006 atm-m3/mole (6.59E-001 Pa-m3/mole)
Group Method: 6.29E-006 atm-m3/mole (6.37E-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: 5.128E-006 atm-m3/mole (5.196E-001 Pa-m3/mole)
VP: 0.344 mm Hg (source: MPBPVP)
WS: 1.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (exp database)
Log Kaw used: -3.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.366
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8519
Biowin2 (Non-Linear Model) : 0.9245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
Biowin4 (Primary Survey Model) : 3.8124 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6378
Biowin6 (MITI Non-Linear Model): 0.7191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4881
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): 51.9 Pa (0.389 mm Hg)
Log Koa (Koawin est ): 5.366
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.78E-008
Octanol/air (Koa) model: 5.7E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.09E-006
Mackay model : 4.63E-006
Octanol/air (Koa) model: 4.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1671 E-12 cm3/molecule-sec
Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.36E-006 (Junge-Pankow, Mackay avg)
4.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.05 L/kg (MCI method)
Log Koc: 1.256 (MCI method)
Koc : 31.9 L/kg (Kow method)
Log Koc: 1.504 (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 = 0.848 (BCF = 7.048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6860 days (HL = 0.2061 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.807 (BCF = 6.406)
Log BAF Arnot-Gobas method (upper trophic) = 0.807 (BAF = 6.406)
log Kow used: 1.79 (expkow database)
Volatilization from Water:
Henry LC: 6.29E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 100.6 hours (4.19 days)
Half-Life from Model Lake : 1187 hours (49.44 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.52 13.4 1000
Water 36.3 360 1000
Soil 62.1 720 1000
Sediment 0.094 3.24e+003 0
Persistence Time: 385 hr