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CAS Number: 108-87-2
SMILES : C(CCCC1)(C1)C
CHEM : Cyclohexane, methyl-
MOL FOR: C7 H14
MOL WT : 98.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.59
Log Kow (Exper. database match) = 3.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 106.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 41.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.55E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -126.6 deg C
BP (exp database): 100.9 deg C
VP (exp database): 4.60E+01 mm Hg (6.13E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 28.4
log Kow used: 3.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 14 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.22 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-001 atm-m3/mole (3.43E+004 Pa-m3/mole)
Group Method: 3.30E-001 atm-m3/mole (3.34E+004 Pa-m3/mole)
Exper Database: 4.30E-01 atm-m3/mole (4.36E+004 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: 1.892E-001 atm-m3/mole (1.918E+004 Pa-m3/mole)
VP: 41.6 mm Hg (source: MPBPVP)
WS: 28.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.61 (exp database)
Log Kaw used: 1.245 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.365
Log Koa (experimental database): 3.030
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7008
Biowin2 (Non-Linear Model) : 0.8340
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9822 (weeks )
Biowin4 (Primary Survey Model) : 3.7061 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5315
Biowin6 (MITI Non-Linear Model): 0.6821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1959
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8639
BioHC Half-Life (days) : 7.3104
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.13E+003 Pa (46 mm Hg)
Log Koa (Exp database): 3.030
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.89E-010
Octanol/air (Koa) model: 2.63E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-008
Mackay model : 3.91E-008
Octanol/air (Koa) model: 2.1E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1676 E-12 cm3/molecule-sec
Half-Life = 1.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.624 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.84E-008 (Junge-Pankow, Mackay avg)
2.1E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 1357 L/kg (Kow method)
Log Koc: 3.133 (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 = 2.049 (BCF = 111.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0596 days (HL = 1.147 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.528 (BCF = 337.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.529 (BAF = 338.4)
log Kow used: 3.61 (expkow database)
Volatilization from Water:
Henry LC: 0.43 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.013 hours
Half-Life from Model Lake : 94.13 hours (3.922 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.44 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 8.57 percent
Total to Air: 90.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 25.2 24.7 1000
Water 72 360 1000
Soil 2.09 720 1000
Sediment 0.773 3.24e+003 0
Persistence Time: 85.4 hr