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CAS Number: 42233-14-7
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC
CHEM : Docosanoic acid, eicosyl ester
MOL FOR: C42 H84 O2
MOL WT : 621.14
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 19.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 615.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.97E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 9.3E-012 (Modified Grain method)
Subcooled liquid VP: 2.84E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.78E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.467e-015
log Kow used: 19.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2114e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E+001 atm-m3/mole (1.12E+006 Pa-m3/mole)
Group Method: 7.92E+001 atm-m3/mole (8.02E+006 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: 2.309E+001 atm-m3/mole (2.340E+006 Pa-m3/mole)
VP: 6.97E-014 mm Hg (source: MPBPVP)
WS: 2.47E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.53 (KowWin est)
Log Kaw used: 2.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8429
Biowin2 (Non-Linear Model) : 0.8760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5634 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7187 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1360
Biowin6 (MITI Non-Linear Model): 0.9787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2269
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.79E-009 Pa (2.84E-011 mm Hg)
Log Koa (Koawin est ): 16.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 792
Octanol/air (Koa) model: 1.85E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.2831 E-12 cm3/molecule-sec
Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.364 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.671 (MCI method)
Koc : 4.593E+011 L/kg (Kow method)
Log Koc: 11.662 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.6125 days (HL = 4097 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 19.53 (estimated)
Volatilization from Water:
Henry LC: 79.2 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.543 hours
Half-Life from Model Lake : 236.7 hours (9.863 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 0.152 4.73 1000
Water 16.2 900 1000
Soil 83.6 1.8e+003 1000
Sediment 5.71e-006 8.1e+003 0
Persistence Time: 1.18e+003 hr