This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 87891-59-6
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCC)CC
CHEM : 2-Ethylhexyl docosanoate
MOL FOR: C30 H60 O2
MOL WT : 452.81
------------------------------ 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) = 13.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.89E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.52E-007 (Modified Grain method)
Subcooled liquid VP: 1.59E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.12E-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): 3.765e-009
log Kow used: 13.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5281e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-001 atm-m3/mole (3.73E+004 Pa-m3/mole)
Group Method: 1.51E+000 atm-m3/mole (1.53E+005 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: 7.738E-001 atm-m3/mole (7.841E+004 Pa-m3/mole)
VP: 4.89E-009 mm Hg (source: MPBPVP)
WS: 3.77E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.56 (KowWin est)
Log Kaw used: 1.177 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9230
Biowin2 (Non-Linear Model) : 0.9872
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9354 (weeks )
Biowin4 (Primary Survey Model) : 3.9615 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8947
Biowin6 (MITI Non-Linear Model): 0.9306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6177
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): 2.12E-005 Pa (1.59E-007 mm Hg)
Log Koa (Koawin est ): 12.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.142
Octanol/air (Koa) model: 0.593
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.836
Mackay model : 0.919
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.0136 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.376 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.878 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.222E+007 L/kg (MCI method)
Log Koc: 7.508 (MCI method)
Koc : 2.291E+008 L/kg (Kow method)
Log Koc: 8.360 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.910 (BCF = 8.127 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9256 days (HL = 84.26 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = 0.950 (BAF = 8.908)
log Kow used: 13.56 (estimated)
Volatilization from Water:
Henry LC: 1.51 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.172 hours
Half-Life from Model Lake : 202.1 hours (8.422 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 0.466 6.75 1000
Water 22.3 360 1000
Soil 77.2 720 1000
Sediment 0.0117 3.24e+003 0
Persistence Time: 521 hr