SMILES : C(CCCCCCCCCCCCCCCCCCCC)C
CHEM : Docosane
CAS NUM: 000629-97-0
MOL FOR: C22 H46
MOL WT : 310.61
------------------------------ 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) = 11.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 357.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.92E-005 (Modified Grain method)
MP (exp database): 44.4 deg C
BP (exp database): 368.6 deg C
VP (exp database): 1.28E-06 mm Hg at 25 deg C
Subcooled liquid VP: 1.99E-006 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): 9.367e-007
log Kow used: 11.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1061e-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 : 1.59E+002 atm-m3/mole
Group Method: 4.25E+002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.019E+001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.15 (KowWin est)
Log Kaw used: 3.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.337
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8165
Biowin2 (Non-Linear Model) : 0.9077
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1094 (weeks )
Biowin4 (Primary Survey Model) : 3.9377 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7772
Biowin6 (MITI Non-Linear Model): 0.8991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5613
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6240
BioHC Half-Life (days) : 42.0748
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000265 Pa (1.99E-006 mm Hg)
Log Koa (Koawin est ): 7.337
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0113
Octanol/air (Koa) model: 5.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.29
Mackay model : 0.475
Octanol/air (Koa) model: 0.000426
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0671 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.573 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.671E+006
Log Koc: 6.427
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: 11.15 (estimated)
Volatilization from Water:
Henry LC: 159 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.15 hours
Half-Life from Model Lake : 167.4 hours (6.975 days)
Removal In Wastewater Treatment:
Total removal: 94.16 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.57 percent
Total to Air: 0.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.312 9.15 1000
Water 3.74 360 1000
Soil 27.9 720 1000
Sediment 68 3.24e+003 0
Persistence Time: 1.24e+003 hr