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CAS Number: 1795-15-9
SMILES : C(CCCC1)(C1)CCCCCCCC
CHEM : Cyclohexane, octyl-
MOL FOR: C14 H28
MOL WT : 196.38
------------------------------ 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) = 7.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0215 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.87 (Mean VP of Antoine & Grain methods)
MP (exp database): -20 deg C
BP (exp database): 264 deg C
VP (exp database): 9.15E-03 mm Hg (1.22E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01312
log Kow used: 7.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0059968 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E+000 atm-m3/mole (2.49E+005 Pa-m3/mole)
Group Method: 3.70E+000 atm-m3/mole (3.75E+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: 4.234E-001 atm-m3/mole (4.290E+004 Pa-m3/mole)
VP: 0.0215 mm Hg (source: MPBPVP)
WS: 0.0131 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.03 (KowWin est)
Log Kaw used: 2.002 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7625
Biowin2 (Non-Linear Model) : 0.8873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0635 (weeks )
Biowin4 (Primary Survey Model) : 3.8335 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5853
Biowin6 (MITI Non-Linear Model): 0.7182
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0601
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3288
BioHC Half-Life (days) : 21.3183
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.22 Pa (0.00915 mm Hg)
Log Koa (Koawin est ): 5.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-006
Octanol/air (Koa) model: 2.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.88E-005
Mackay model : 0.000197
Octanol/air (Koa) model: 2.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4697 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.270 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000143 (Junge-Pankow, Mackay avg)
2.09E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.634E+004 L/kg (MCI method)
Log Koc: 4.213 (MCI method)
Koc : 1.262E+006 L/kg (Kow method)
Log Koc: 6.101 (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 = 3.512 (BCF = 3254 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0626 days (HL = 11.55 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.155 (BCF = 1430)
Log BAF Arnot-Gobas method (upper trophic) = 4.837 (BAF = 6.873e+004)
log Kow used: 7.03 (estimated)
Volatilization from Water:
Henry LC: 2.46 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.43 hours
Half-Life from Model Lake : 133.1 hours (5.546 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.83 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 66.11 percent
Total to Air: 32.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.81 12.5 1000
Water 60.3 360 1000
Soil 11 720 1000
Sediment 18.9 3.24e+003 0
Persistence Time: 120 hr