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CAS Num: 000661-19-8
SMILES : OCCCCCCCCCCCCCCCCCCCCCC
CHEM : 1-Docosanol
MOL FOR: C22 H46 O1
MOL WT : 326.61
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 9.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 401.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.13E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.17E-006 (Modified Grain method)
MP (exp database): 72.5 deg C
BP (exp database): 180 @ 0.22 mm Hg deg C
Subcooled liquid VP: 1.72E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.29E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0001496
log Kow used: 9.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.832e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-003 atm-m3/mole (1.66E+002 Pa-m3/mole)
Group Method: 4.88E-003 atm-m3/mole (4.95E+002 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: 1.761E-004 atm-m3/mole (1.784E+001 Pa-m3/mole)
VP: 6.13E-008 mm Hg (source: MPBPVP)
WS: 0.00015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.68 (KowWin est)
Log Kaw used: -1.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8592
Biowin2 (Non-Linear Model) : 0.7912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9357 (weeks )
Biowin4 (Primary Survey Model) : 3.7750 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9398
Biowin6 (MITI Non-Linear Model): 0.9585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1173
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.29E-005 Pa (1.72E-007 mm Hg)
Log Koa (Koawin est ): 10.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.131
Octanol/air (Koa) model: 0.0175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.825
Mackay model : 0.913
Octanol/air (Koa) model: 0.584
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3249 E-12 cm3/molecule-sec
Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.971 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.869 (Junge-Pankow, Mackay avg)
0.584 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.707E+005 L/kg (MCI method)
Log Koc: 5.232 (MCI method)
Koc : 7.378E+005 L/kg (Kow method)
Log Koc: 5.868 (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 v3.00):
Log BCF from regression-based method = 2.214 (BCF = 163.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3263 days (HL = 21.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.966 (BCF = 9.255)
Log BAF Arnot-Gobas method (upper trophic) = 3.602 (BAF = 4000)
log Kow used: 9.68 (estimated)
Volatilization from Water:
Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.489 hours
Half-Life from Model Lake : 178.7 hours (7.446 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.561 7.94 1000
Water 22.3 360 1000
Soil 76.6 720 1000
Sediment 0.469 3.24e+003 0
Persistence Time: 516 hr