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CAS Number: 7194-86-7
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C39 H80
MOL WT : 549.07
------------------------------ 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) = 19.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 554.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.3E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.4E-009 (Modified Grain method)
Subcooled liquid VP: 3.95E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.26E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.256e-015
log Kow used: 19.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4907e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E+004 atm-m3/mole (1.99E+009 Pa-m3/mole)
Group Method: 1.51E+005 atm-m3/mole (1.53E+010 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: 1.057E+004 atm-m3/mole (1.071E+009 Pa-m3/mole)
VP: 3.3E-011 mm Hg (source: MPBPVP)
WS: 2.26E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.49 (KowWin est)
Log Kaw used: 5.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7030
Biowin2 (Non-Linear Model) : 0.2496
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5825 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5937 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9079
Biowin6 (MITI Non-Linear Model): 0.9312
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0031
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.9305
BioHC Half-Life (days) : 852.2133
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.27E-007 Pa (3.95E-009 mm Hg)
Log Koa (Koawin est ): 13.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7
Octanol/air (Koa) model: 9.46
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.0889 E-12 cm3/molecule-sec
Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.464 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.720 (MCI method)
Koc : 8.222E+016 L/kg (Kow method)
Log Koc: 16.915 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.4997 days (HL = 3.16e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 19.49 (estimated)
Volatilization from Water:
Henry LC: 1.96E+004 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.391 hours
Half-Life from Model Lake : 222.6 hours (9.274 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.377 4.93 1000
Water 25.1 900 1000
Soil 74.5 1.8e+003 1000
Sediment 9.71e-006 8.1e+003 0
Persistence Time: 769 hr