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CAS Number: 1678-93-9
SMILES : C(CCCC1)(C1)CCCC
CHEM : Cyclohexane, butyl-
MOL FOR: C10 H20
MOL WT : 140.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 174.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 169 (Mean VP of Antoine & Grain methods)
MP (exp database): -74.7 deg C
BP (exp database): 180.9 deg C
VP (exp database): 1.31E+00 mm Hg (1.75E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.143
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60238 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-001 atm-m3/mole (8.03E+004 Pa-m3/mole)
Group Method: 9.30E-001 atm-m3/mole (9.42E+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: 2.051E-001 atm-m3/mole (2.078E+004 Pa-m3/mole)
VP: 1.27 mm Hg (source: MPBPVP)
WS: 1.14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: 1.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.560
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7892
Biowin2 (Non-Linear Model) : 0.9459
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1875 (weeks )
Biowin4 (Primary Survey Model) : 3.9144 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5546
Biowin6 (MITI Non-Linear Model): 0.6979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0439
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0631
BioHC Half-Life (days) : 11.5650
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 175 Pa (1.31 mm Hg)
Log Koa (Koawin est ): 3.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-008
Octanol/air (Koa) model: 8.91E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-007
Mackay model : 1.37E-006
Octanol/air (Koa) model: 7.13E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.8175 E-12 cm3/molecule-sec
Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.662 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.97E-007 (Junge-Pankow, Mackay avg)
7.13E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 2.511E+004 L/kg (Kow method)
Log Koc: 4.400 (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 = 3.010 (BCF = 1023 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5060 days (HL = 3.206 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.065 (BCF = 1162)
Log BAF Arnot-Gobas method (upper trophic) = 3.090 (BAF = 1230)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 0.792 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.209 hours
Half-Life from Model Lake : 112.5 hours (4.688 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.77 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 49.66 percent
Total to Air: 49.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 19.1 17.3 1000
Water 72.2 360 1000
Soil 5.07 720 1000
Sediment 3.59 3.24e+003 0
Persistence Time: 85.2 hr