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CAS Number: 295-65-8
SMILES : C(CCCCCCCC1)CCCCCCC1
CHEM : CYCLOHEXADECANE
MOL FOR: C16 H32
MOL WT : 224.43
------------------------------ 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) = 8.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00318 (Modified Grain method)
VP (Pa, 25 deg C) : 0.424 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001176
log Kow used: 8.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.063922 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E+000 atm-m3/mole (4.40E+005 Pa-m3/mole)
Group Method: 6.14E+000 atm-m3/mole (6.23E+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: 7.985E-001 atm-m3/mole (8.091E+004 Pa-m3/mole)
VP: 0.00318 mm Hg (source: MPBPVP)
WS: 0.00118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.09 (KowWin est)
Log Kaw used: 2.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6407
Biowin2 (Non-Linear Model) : 0.4556
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5239 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3601
Biowin6 (MITI Non-Linear Model): 0.4578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0841
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.6311
BioHC Half-Life (days) : 427.6163
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.424 Pa (0.00318 mm Hg)
Log Koa (Koawin est ): 5.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-006
Octanol/air (Koa) model: 1.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000256
Mackay model : 0.000566
Octanol/air (Koa) model: 1.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6088 E-12 cm3/molecule-sec
Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.677 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000411 (Junge-Pankow, Mackay avg)
1.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.891E+004 L/kg (MCI method)
Log Koc: 4.770 (MCI method)
Koc : 1.049E+007 L/kg (Kow method)
Log Koc: 7.021 (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 = 3.592 (BCF = 3905 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9128 days (HL = 81.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.959 (BCF = 910.5)
Log BAF Arnot-Gobas method (upper trophic) = 6.143 (BAF = 1.39e+006)
log Kow used: 8.09 (estimated)
Volatilization from Water:
Henry LC: 4.34 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.529 hours
Half-Life from Model Lake : 142.3 hours (5.929 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.39 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 80.04 percent
Total to Air: 15.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.77 11.4 1000
Water 58.1 900 1000
Soil 10 1.8e+003 1000
Sediment 28.2 8.1e+003 0
Persistence Time: 265 hr