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: 59130-70-0
SMILES : O=C(OCCCCCCCCCCCCCCCCCC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, octadecyl ester
MOL FOR: C26 H52 O2
MOL WT : 396.70
------------------------------ 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) = 11.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 423.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-005 (Modified Grain method)
Subcooled liquid VP: 2.25E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.022e-007
log Kow used: 11.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.505e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-001 atm-m3/mole (1.20E+004 Pa-m3/mole)
Group Method: 4.88E-001 atm-m3/mole (4.95E+004 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: 2.284E-001 atm-m3/mole (2.314E+004 Pa-m3/mole)
VP: 1.76E-007 mm Hg (source: MPBPVP)
WS: 4.02E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.59 (KowWin est)
Log Kaw used: 0.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9497
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0594 (weeks )
Biowin4 (Primary Survey Model) : 4.0425 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8640
Biowin6 (MITI Non-Linear Model): 0.9240
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5137
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): 0.0003 Pa (2.25E-006 mm Hg)
Log Koa (Koawin est ): 10.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.01
Octanol/air (Koa) model: 0.0196
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.265
Mackay model : 0.444
Octanol/air (Koa) model: 0.611
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.7181 E-12 cm3/molecule-sec
Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.355 (Junge-Pankow, Mackay avg)
0.611 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.98E+006 L/kg (MCI method)
Log Koc: 6.474 (MCI method)
Koc : 1.863E+007 L/kg (Kow method)
Log Koc: 7.270 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.196E-004 L/mol-sec
Kb Half-Life at pH 8: 35.448 years
Kb Half-Life at pH 7: 354.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.276 (BCF = 18.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3690 days (HL = 23.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.005)
Log BAF Arnot-Gobas method (upper trophic) = 1.798 (BAF = 62.74)
log Kow used: 11.59 (estimated)
Volatilization from Water:
Henry LC: 0.488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.035 hours
Half-Life from Model Lake : 189.2 hours (7.884 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 0.7 8.36 1000
Water 23.8 360 1000
Soil 75.4 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 482 hr