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CAS Number: 4337-65-9
SMILES : OC(=O)CCCCC(=O)OCC(CCCC)CC
CHEM : MONO(2-ETHYLHEXYL) HEXANEDOATE
MOL FOR: C14 H26 O4
MOL WT : 258.36
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00169 (Modified Grain method)
Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)
: 0.0135 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.116
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.926 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-008 atm-m3/mole (2.25E-003 Pa-m3/mole)
Group Method: 4.15E-009 atm-m3/mole (4.21E-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: 5.320E-007 atm-m3/mole (5.390E-002 Pa-m3/mole)
VP: 1.27E-005 mm Hg (source: MPBPVP)
WS: 8.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -6.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9798
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4314 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3586 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8633
Biowin6 (MITI Non-Linear Model): 0.9207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7859
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): 0.0135 Pa (0.000101 mm Hg)
Log Koa (Koawin est ): 10.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000223
Octanol/air (Koa) model: 0.0078
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00798
Mackay model : 0.0175
Octanol/air (Koa) model: 0.384
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.4703 E-12 cm3/molecule-sec
Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.297 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0127 (Junge-Pankow, Mackay avg)
0.384 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 144.2 L/kg (MCI method)
Log Koc: 2.159 (MCI method)
Koc : 360.7 L/kg (Kow method)
Log Koc: 2.557 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec
Kb Half-Life at pH 8: 234.845 days
Kb Half-Life at pH 7: 6.430 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) = -0.6568 days (HL = 0.2204 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.961 (BCF = 91.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.961 (BAF = 91.34)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.268E+005 hours (9449 days)
Half-Life from Model Lake : 2.474E+006 hours (1.031E+005 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 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 0.118 16.6 1000
Water 20.2 208 1000
Soil 79.5 416 1000
Sediment 0.127 1.87e+003 0
Persistence Time: 442 hr