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CAS Num: 000108-93-0
SMILES : OC(CCCC1)C1
CHEM : Cyclohexanol
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.64
Log Kow (Exper. database match) = 1.23
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 161.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.65 (Modified Grain method)
VP (Pa, 25 deg C) : 86.6 (Modified Grain method)
MP (exp database): 25.4 deg C
BP (exp database): 160.8 deg C
VP (exp database): 8.00E-01 mm Hg (1.07E+002 Pa) at 25 deg C
Subcooled liquid VP: 0.807 mm Hg (25 deg C, exp database VP )
: 108 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.366e+004
log Kow used: 1.23 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.2e+004 mg/L (10 deg C)
Exper. Ref: FISHER,WB & VANPEPPEN,JF (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46608 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.90E-006 atm-m3/mole (4.96E-001 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-001 Pa-m3/mole)
Exper Database: 4.40E-06 atm-m3/mole (4.46E-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: 2.545E-006 atm-m3/mole (2.579E-001 Pa-m3/mole)
VP: 0.65 mm Hg (source: MPBPVP)
WS: 3.37E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (exp database)
Log Kaw used: -3.745 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.975
Log Koa (experimental database): 5.180
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8586
Biowin2 (Non-Linear Model) : 0.9373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
Biowin4 (Primary Survey Model) : 3.8327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6864
Biowin6 (MITI Non-Linear Model): 0.8444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4082
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): 108 Pa (0.807 mm Hg)
Log Koa (Exp database): 5.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.79E-008
Octanol/air (Koa) model: 3.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-006
Mackay model : 2.23E-006
Octanol/air (Koa) model: 2.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.4778 E-12 cm3/molecule-sec
Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.344 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.62E-006 (Junge-Pankow, Mackay avg)
2.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.25 L/kg (MCI method)
Log Koc: 1.051 (MCI method)
Koc : 15.63 L/kg (Kow method)
Log Koc: 1.194 (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 = 0.479 (BCF = 3.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9836 days (HL = 0.1039 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.364 (BCF = 2.31)
Log BAF Arnot-Gobas method (upper trophic) = 0.364 (BAF = 2.31)
log Kow used: 1.23 (expkow database)
Volatilization from Water:
Henry LC: 4.4E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 134.2 hours (5.591 days)
Half-Life from Model Lake : 1548 hours (64.49 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.68 14.7 1000
Water 39 360 1000
Soil 59.2 720 1000
Sediment 0.0899 3.24e+003 0
Persistence Time: 375 hr