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CAS Num: 000591-23-1
SMILES : OC(CCCC1C)C1
CHEM : Cyclohexanol, 3-methyl-
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.515 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 68.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -0.5 deg C
BP (exp database): 167 deg C
VP (exp database): 5.74E-01 mm Hg (7.65E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5990
log Kow used: 2.05 (estimated)
no-melting pt equation used
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)
Exper Database: 3.67E-06 atm-m3/mole (3.72E-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: 1.292E-005 atm-m3/mole (1.309E+000 Pa-m3/mole)
VP: 0.515 mm Hg (source: MPBPVP)
WS: 5.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.05 (KowWin est)
Log Kaw used: -3.824 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.874
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): 76.5 Pa (0.574 mm Hg)
Log Koa (Koawin est ): 5.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.92E-008
Octanol/air (Koa) model: 1.84E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-006
Mackay model : 3.14E-006
Octanol/air (Koa) model: 1.47E-005
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):
2.28E-006 (Junge-Pankow, Mackay avg)
1.47E-005 (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 : 44.42 L/kg (Kow method)
Log Koc: 1.648 (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 = 1.023 (BCF = 10.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6046 days (HL = 0.2486 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.037 (BCF = 10.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.037 (BAF = 10.88)
log Kow used: 2.05 (estimated)
Volatilization from Water:
Henry LC: 3.67E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 171.6 hours (7.149 days)
Half-Life from Model Lake : 1961 hours (81.72 days)
Removal In Wastewater Treatment:
Total removal: 2.50 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.46 13.4 1000
Water 36.3 360 1000
Soil 62.2 720 1000
Sediment 0.0939 3.24e+003 0
Persistence Time: 390 hr