SMILES : C(CCCCCCCCCCCCCC)C
CHEM : Hexadecane
CAS NUM: 000544-76-3
MOL FOR: C16 H34
MOL WT : 226.45
------------------------------ 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) = 8.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 277.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00696 (Modified Grain method)
MP (exp database): 18.1 deg C
BP (exp database): 286.8 deg C
VP (exp database): 1.43E-03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0009193
log Kow used: 8.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0009 mg/L (25 deg C)
Exper. Ref: SUTTON,C & CALDER,JA (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7516e-005 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: SUTTON,C & CALDER,JA (1974)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.90E+001 atm-m3/mole
Group Method: 5.35E+001 atm-m3/mole
Exper Database: 4.73E-01 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.256E+000 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.20 (KowWin est)
Log Kaw used: 1.286 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.914
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8566
Biowin2 (Non-Linear Model) : 0.9701
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0592 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7311
Biowin6 (MITI Non-Linear Model): 0.8849
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4053
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3361
BioHC Half-Life (days) : 21.6801
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.191 Pa (0.00143 mm Hg)
Log Koa (Koawin est ): 6.914
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-005
Octanol/air (Koa) model: 2.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000568
Mackay model : 0.00126
Octanol/air (Koa) model: 0.000161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5888 E-12 cm3/molecule-sec
Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.786E+004
Log Koc: 4.832
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 = 1.667 (BCF = 46.49)
log Kow used: 8.20 (estimated)
Volatilization from Water:
Henry LC: 0.473 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.4 hours
Half-Life from Model Lake : 143 hours (5.956 days)
Removal In Wastewater Treatment:
Total removal: 94.34 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.49 percent
Total to Air: 2.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.646 10.3 1000
Water 5.71 208 1000
Soil 29.9 416 1000
Sediment 63.8 1.87e+003 0
Persistence Time: 670 hr