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CAS Num: 000630-01-3
SMILES : C(CCCCCCCCCCCCCCCCCCCCCCCC)C
CHEM : Hexacosane
MOL FOR: C26 H54
MOL WT : 366.72
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 13.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 404.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000702 (Modified Grain method)
MP (exp database): 56.4 deg C
BP (exp database): 412.2 deg C
VP (exp database): 4.69E-07 mm Hg (6.25E-005 Pa) at 25 deg C
Subcooled liquid VP: 9.59E-007 mm Hg (25 deg C, exp database VP )
: 0.000128 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.071e-009
log Kow used: 13.11 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0017 mg/L (25 deg C)
Exper. Ref: SHAW,DG (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6672e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.94E+002 atm-m3/mole (5.00E+007 Pa-m3/mole)
Group Method: 1.69E+003 atm-m3/mole (1.71E+008 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: 2.798E+002 atm-m3/mole (2.835E+007 Pa-m3/mole)
VP: 5.26E-006 mm Hg (source: MPBPVP)
WS: 9.07E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.11 (KowWin est)
Log Kaw used: 4.305 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.805
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7898
Biowin2 (Non-Linear Model) : 0.8159
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9854 (weeks )
Biowin4 (Primary Survey Model) : 3.8568 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8080
Biowin6 (MITI Non-Linear Model): 0.9077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6652
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8896
BioHC Half-Life (days) : 77.5580
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000128 Pa (9.59E-007 mm Hg)
Log Koa (Koawin est ): 8.805
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0235
Octanol/air (Koa) model: 0.000157
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.459
Mackay model : 0.652
Octanol/air (Koa) model: 0.0124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.7193 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.806 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.556 (Junge-Pankow, Mackay avg)
0.0124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.148E+007 L/kg (MCI method)
Log Koc: 7.332 (MCI method)
Koc : 2.387E+011 L/kg (Kow method)
Log Koc: 11.378 (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 = 1.130 (BCF = 13.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6907 days (HL = 490.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9283)
Log BAF Arnot-Gobas method (upper trophic) = 2.176 (BAF = 150)
log Kow used: 13.11 (estimated)
Volatilization from Water:
Henry LC: 494 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.954 hours
Half-Life from Model Lake : 181.9 hours (7.579 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.13 7.61 1000
Water 60.1 360 1000
Soil 36.7 720 1000
Sediment 0.0592 3.24e+003 0
Persistence Time: 190 hr