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CAS Number: 4292-92-6
SMILES : C(CCCC1)(C1)CCCCC
CHEM : Cyclohexane, pentyl-
MOL FOR: C11 H22
MOL WT : 154.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.434 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 57.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -57.5 deg C
BP (exp database): 203.7 deg C
VP (exp database): 3.72E-01 mm Hg (4.96E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3783
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19242 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E+000 atm-m3/mole (1.07E+005 Pa-m3/mole)
Group Method: 1.31E+000 atm-m3/mole (1.33E+005 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: 2.329E-001 atm-m3/mole (2.360E+004 Pa-m3/mole)
VP: 0.434 mm Hg (source: MPBPVP)
WS: 0.378 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: 1.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7825
Biowin2 (Non-Linear Model) : 0.9347
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1565 (weeks )
Biowin4 (Primary Survey Model) : 3.8942 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5623
Biowin6 (MITI Non-Linear Model): 0.7030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0179
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1295
BioHC Half-Life (days) : 13.4756
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 49.6 Pa (0.372 mm Hg)
Log Koa (Koawin est ): 3.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.05E-008
Octanol/air (Koa) model: 2.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.18E-006
Mackay model : 4.84E-006
Octanol/air (Koa) model: 1.66E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2306 E-12 cm3/molecule-sec
Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.908 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.51E-006 (Junge-Pankow, Mackay avg)
1.66E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 6.685E+004 L/kg (Kow method)
Log Koc: 4.825 (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 = 3.334 (BCF = 2157 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6452 days (HL = 4.418 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.200 (BCF = 1586)
Log BAF Arnot-Gobas method (upper trophic) = 3.323 (BAF = 2104)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 1.05 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.268 hours
Half-Life from Model Lake : 118 hours (4.916 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.77 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 56.68 percent
Total to Air: 42.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 17.2 15.8 1000
Water 70.4 360 1000
Soil 6.43 720 1000
Sediment 5.97 3.24e+003 0
Persistence Time: 87.8 hr