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CAS Number: 1599-67-3
SMILES : C(=C)CCCCCCCCCCCCCCCCCCCC
CHEM : 1-Docosene
MOL FOR: C22 H44
MOL WT : 308.60
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 356.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.64E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0115 (Modified Grain method)
MP (exp database): 38 deg C
BP (exp database): 367 deg C
Subcooled liquid VP: 0.000113 mm Hg (25 deg C, Mod-Grain method)
: 0.0151 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.259e-006
log Kow used: 11.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2965e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E+001 atm-m3/mole (3.38E+006 Pa-m3/mole)
Group Method: 1.34E+002 atm-m3/mole (1.36E+007 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: 2.787E+001 atm-m3/mole (2.823E+006 Pa-m3/mole)
VP: 8.64E-005 mm Hg (source: MPBPVP)
WS: 1.26E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.01 (KowWin est)
Log Kaw used: 3.135 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7091
Biowin2 (Non-Linear Model) : 0.6155
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8156 (weeks )
Biowin4 (Primary Survey Model) : 3.6716 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7519
Biowin6 (MITI Non-Linear Model): 0.8679
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7120
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6346
BioHC Half-Life (days) : 43.1109
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0151 Pa (0.000113 mm Hg)
Log Koa (Koawin est ): 7.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000199
Octanol/air (Koa) model: 1.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00714
Mackay model : 0.0157
Octanol/air (Koa) model: 0.00147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7867 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.432 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.0114 (Junge-Pankow, Mackay avg)
0.00147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.947E+006 L/kg (MCI method)
Log Koc: 6.289 (MCI method)
Koc : 3.591E+009 L/kg (Kow method)
Log Koc: 9.555 (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 v3.01):
Log BCF from regression-based method = 1.563 (BCF = 36.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0905 days (HL = 123.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.440 (BCF = 2.756)
Log BAF Arnot-Gobas method (upper trophic) = 3.692 (BAF = 4921)
log Kow used: 11.01 (estimated)
Volatilization from Water:
Henry LC: 33.4 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.793 hours
Half-Life from Model Lake : 166.9 hours (6.952 days)
Removal In Wastewater Treatment:
Total removal: 94.07 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.06 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 4.01 1000
Water 55.6 360 1000
Soil 42.2 720 1000
Sediment 0.625 3.24e+003 0
Persistence Time: 205 hr