SMILES : C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C
CHEM : Octacosane
CAS NUM: 000630-02-4
MOL FOR: C28 H58
MOL WT : 394.77
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 14.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 427.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method)
MP (exp database): 64.5 deg C
BP (exp database): 431.6 deg C
VP (exp database): 1.60E-09 mm Hg at 25 deg C
Subcooled liquid VP: 3.93E-009 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.844e-010
log Kow used: 14.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9477e-007 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.70E+002 atm-m3/mole
Group Method: 3.38E+003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.104E+002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.09 (KowWin est)
Log Kaw used: 4.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7765
Biowin2 (Non-Linear Model) : 0.7484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9234 (weeks )
Biowin4 (Primary Survey Model) : 3.8163 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8233
Biowin6 (MITI Non-Linear Model): 0.9117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7172
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0224
BioHC Half-Life (days) : 105.3001
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.24E-007 Pa (3.93E-009 mm Hg)
Log Koa (Koawin est ): 9.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73
Octanol/air (Koa) model: 0.000849
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.0636
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5454 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.512 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.051E+008
Log Koc: 8.022
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 14.09 (estimated)
Volatilization from Water:
Henry LC: 870 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.805 hours
Half-Life from Model Lake : 188.7 hours (7.863 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.243 7.02 1000
Water 3.73 360 1000
Soil 28.1 720 1000
Sediment 67.9 3.24e+003 0
Persistence Time: 1.25e+003 hr