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CAS Num: 000110-82-7
SMILES : C(CCCC1)C1
CHEM : Cyclohexane
MOL FOR: C6 H12
MOL WT : 84.16
------------------------------ 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) = 3.18
Log Kow (Exper. database match) = 3.44
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 89.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -82.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 93.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.25E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): 6.6 deg C
BP (exp database): 80.7 deg C
VP (exp database): 9.69E+01 mm Hg (1.29E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 43.02
log Kow used: 3.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 55 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.757 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-001 atm-m3/mole (2.59E+004 Pa-m3/mole)
Group Method: 1.94E-001 atm-m3/mole (1.97E+004 Pa-m3/mole)
Exper Database: 1.50E-01 atm-m3/mole (1.52E+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: 2.417E-001 atm-m3/mole (2.449E+004 Pa-m3/mole)
VP: 93.9 mm Hg (source: MPBPVP)
WS: 43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (exp database)
Log Kaw used: 0.788 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.652
Log Koa (experimental database): 2.740
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7075
Biowin2 (Non-Linear Model) : 0.8598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5801
Biowin6 (MITI Non-Linear Model): 0.8198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1160
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7434
BioHC Half-Life (days) : 55.3803
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.29E+004 Pa (96.9 mm Hg)
Log Koa (Exp database): 2.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E-010
Octanol/air (Koa) model: 1.35E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.39E-009
Mackay model : 1.86E-008
Octanol/air (Koa) model: 1.08E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4783 E-12 cm3/molecule-sec
Half-Life = 1.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.139 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.35E-008 (Junge-Pankow, Mackay avg)
1.08E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 145.8 L/kg (MCI method)
Log Koc: 2.164 (MCI method)
Koc : 966.4 L/kg (Kow method)
Log Koc: 2.985 (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 = 1.937 (BCF = 86.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1181 days (HL = 0.7619 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.845 (BCF = 69.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.845 (BAF = 69.98)
log Kow used: 3.44 (expkow database)
Volatilization from Water:
Henry LC: 0.15 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9397 hours (56.38 min)
Half-Life from Model Lake : 87.17 hours (3.632 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.38 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 6.20 percent
Total to Air: 92.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 29.5 34.3 1000
Water 67 360 1000
Soil 2.97 720 1000
Sediment 0.507 3.24e+003 0
Persistence Time: 91.7 hr