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CAS Num: 000590-67-0
SMILES : C1CCCCC1(C)O
CHEM : 1-Methylcyclohexanol
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) = 2.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 161.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 136 (Mean VP of Antoine & Grain methods)
MP (exp database): 25 deg C
BP (exp database): 155 deg C
VP (exp database): 1.13E+00 mm Hg (1.51E+002 Pa) at 26 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5582
log Kow used: 2.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22661 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: 3.38E-006 atm-m3/mole (3.42E-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: 2.746E-005 atm-m3/mole (2.782E+000 Pa-m3/mole)
VP: 1.02 mm Hg (source: MPBPVP)
WS: 5.58E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.09 (KowWin est)
Log Kaw used: -3.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5093
Biowin2 (Non-Linear Model) : 0.4168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5391
Biowin6 (MITI Non-Linear Model): 0.6964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1778
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 151 Pa (1.13 mm Hg)
Log Koa (Koawin est ): 5.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-008
Octanol/air (Koa) model: 1.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-007
Mackay model : 1.59E-006
Octanol/air (Koa) model: 9.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6270 E-12 cm3/molecule-sec
Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.419 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.16E-006 (Junge-Pankow, Mackay avg)
9.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.38 L/kg (MCI method)
Log Koc: 1.214 (MCI method)
Koc : 46.74 L/kg (Kow method)
Log Koc: 1.670 (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 = 1.047 (BCF = 11.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7594 days (HL = 0.174 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.036 (BCF = 10.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.036 (BAF = 10.87)
log Kow used: 2.09 (estimated)
Volatilization from Water:
Henry LC: 3.38E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 186.2 hours (7.758 days)
Half-Life from Model Lake : 2121 hours (88.37 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.16 18.8 1000
Water 39.3 900 1000
Soil 59.4 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 682 hr