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CAS Num: 029806-73-3
SMILES : O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, 2-ethylhexyl ester
MOL FOR: C24 H48 O2
MOL WT : 368.65
------------------------------ 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) = 10.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 400.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000136 (Modified Grain method)
Subcooled liquid VP: 8.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.127e-006
log Kow used: 10.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9646e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.73E-002 atm-m3/mole (6.82E+003 Pa-m3/mole)
Group Method: 1.90E-001 atm-m3/mole (1.92E+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: 1.199E-001 atm-m3/mole (1.215E+004 Pa-m3/mole)
VP: 1.02E-006 mm Hg (source: MPBPVP)
WS: 4.13E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.61 (KowWin est)
Log Kaw used: 0.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9631
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1214 (weeks )
Biowin4 (Primary Survey Model) : 4.0830 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8486
Biowin6 (MITI Non-Linear Model): 0.9204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4617
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): 0.00111 Pa (8.31E-006 mm Hg)
Log Koa (Koawin est ): 10.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00271
Octanol/air (Koa) model: 0.00363
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0891
Mackay model : 0.178
Octanol/air (Koa) model: 0.225
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.5353 E-12 cm3/molecule-sec
Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.346 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.134 (Junge-Pankow, Mackay avg)
0.225 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.793E+005 L/kg (MCI method)
Log Koc: 5.944 (MCI method)
Koc : 5.348E+006 L/kg (Kow method)
Log Koc: 6.728 (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 = 1.757 (BCF = 57.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0907 days (HL = 12.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.475)
Log BAF Arnot-Gobas method (upper trophic) = 2.100 (BAF = 126)
log Kow used: 10.61 (estimated)
Volatilization from Water:
Henry LC: 0.19 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.965 hours
Half-Life from Model Lake : 182.4 hours (7.601 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.807 8.69 1000
Water 24.7 360 1000
Soil 74.2 720 1000
Sediment 0.314 3.24e+003 0
Persistence Time: 463 hr