SMILES : C(CCCCCCCCCCCCCCCCCC)C
CHEM : Eicosane
CAS NUM: 000112-95-8
MOL FOR: C20 H42
MOL WT : 282.56
------------------------------ 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) = 10.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 333.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00031 (Modified Grain method)
MP (exp database): 36.8 deg C
BP (exp database): 343 deg C
VP (exp database): 4.62E-06 mm Hg at 25 deg C
Subcooled liquid VP: 6.04E-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): 9.409e-006
log Kow used: 10.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0019 mg/L (25 deg C)
Exper. Ref: MACKAY,D & SHIU,WY (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7651e-007 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: MACKAY,D & SHIU,WY (1981)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.02E+001 atm-m3/mole
Group Method: 2.13E+002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.225E+001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.16 (KowWin est)
Log Kaw used: 3.567 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.593
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8299
Biowin2 (Non-Linear Model) : 0.9361
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1714 (weeks )
Biowin4 (Primary Survey Model) : 3.9782 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7618
Biowin6 (MITI Non-Linear Model): 0.8946
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5093
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6017
BioHC Half-Life (days) : 39.9638
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000805 Pa (6.04E-006 mm Hg)
Log Koa (Koawin est ): 6.593
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00373
Octanol/air (Koa) model: 9.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.119
Mackay model : 0.23
Octanol/air (Koa) model: 7.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2410 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.085 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.852E+005
Log Koc: 5.895
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: 10.16 (estimated)
Volatilization from Water:
Henry LC: 90.2 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.912 hours
Half-Life from Model Lake : 159.7 hours (6.653 days)
Removal In Wastewater Treatment:
Total removal: 94.65 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 89.79 percent
Total to Air: 4.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.344 10.2 1000
Water 3.74 360 1000
Soil 27.8 720 1000
Sediment 68.1 3.24e+003 0
Persistence Time: 1.24e+003 hr