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CAS Number: 112-85-6
SMILES : O=C(O)CCCCCCCCCCCCCCCCCCCCC
CHEM : Docosanoic acid
MOL FOR: C22 H44 O2
MOL WT : 340.60
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 9.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.89E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.52E-005 (Modified Grain method)
MP (exp database): 81 deg C
BP (exp database): 306 @ 60 mm Hg deg C
Subcooled liquid VP: 1.67E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000223 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.048e-005
log Kow used: 9.91 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.016 mg/L ( deg C)
Exper. Ref: OECD GUIDELINE TEST
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9539e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-004 atm-m3/mole (1.60E+001 Pa-m3/mole)
Group Method: 2.94E-004 atm-m3/mole (2.98E+001 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: 3.623E-003 atm-m3/mole (3.672E+002 Pa-m3/mole)
VP: 4.89E-007 mm Hg (source: MPBPVP)
WS: 6.05E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.91 (KowWin est)
Log Kaw used: -2.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.100
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7665
Biowin2 (Non-Linear Model) : 0.6590
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1094 (weeks )
Biowin4 (Primary Survey Model) : 4.0110 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8688
Biowin6 (MITI Non-Linear Model): 0.9196
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1454
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): 0.000223 Pa (1.67E-006 mm Hg)
Log Koa (Koawin est ): 12.100
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0135
Octanol/air (Koa) model: 0.309
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.327
Mackay model : 0.519
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1326 E-12 cm3/molecule-sec
Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.423 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.29E+005 L/kg (MCI method)
Log Koc: 5.111 (MCI method)
Koc : 4.338E+005 L/kg (Kow method)
Log Koc: 5.637 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7782 days (HL = 60.01 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.139 (BCF = 13.77)
Log BAF Arnot-Gobas method (upper trophic) = 4.306 (BAF = 2.024e+004)
log Kow used: 9.91 (estimated)
Volatilization from Water:
Henry LC: 0.000294 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.559 hours
Half-Life from Model Lake : 215.4 hours (8.974 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 0.795 9.12 1000
Water 24.1 360 1000
Soil 74.9 720 1000
Sediment 0.226 3.24e+003 0
Persistence Time: 474 hr