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CAS Num: 007425-14-1
SMILES : O=C(OCC(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, 2-ethylhexyl ester
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ 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) = 6.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 293.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00277 (Modified Grain method)
VP (Pa, 25 deg C) : 0.369 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0493
log Kow used: 6.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11446 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.97E-003 atm-m3/mole (7.07E+002 Pa-m3/mole)
Group Method: 1.86E-002 atm-m3/mole (1.88E+003 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: 1.896E-002 atm-m3/mole (1.921E+003 Pa-m3/mole)
VP: 0.00277 mm Hg (source: MPBPVP)
WS: 0.0493 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.61 (KowWin est)
Log Kaw used: -0.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0165
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2449 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6380
Biowin6 (MITI Non-Linear Model): 0.7879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0436
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): 0.369 Pa (0.00277 mm Hg)
Log Koa (Koawin est ): 7.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E-006
Octanol/air (Koa) model: 3.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000293
Mackay model : 0.000649
Octanol/air (Koa) model: 0.000281
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.2746 E-12 cm3/molecule-sec
Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.430 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000471 (Junge-Pankow, Mackay avg)
0.000281 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6795 L/kg (MCI method)
Log Koc: 3.832 (MCI method)
Koc : 3.279E+004 L/kg (Kow method)
Log Koc: 4.516 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.935E-004 L/mol-sec
Kb Half-Life at pH 8: 24.581 years
Kb Half-Life at pH 7: 245.806 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.654 (BCF = 451.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0396 days (HL = 0.9128 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.315 (BCF = 206.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.382 (BAF = 240.7)
log Kow used: 6.61 (estimated)
Volatilization from Water:
Henry LC: 0.0186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.684 hours
Half-Life from Model Lake : 152.6 hours (6.36 days)
Removal In Wastewater Treatment:
Total removal: 94.07 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.20 percent
Total to Air: 3.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.04 14.9 1000
Water 23.3 208 1000
Soil 70.1 416 1000
Sediment 2.53 1.87e+003 0
Persistence Time: 223 hr