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CAS Number: 94-28-0
SMILES : O=C(OCCOCCOCCOC(=O)C(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
MOL FOR: C22 H42 O6
MOL WT : 402.58
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000562 (Modified Grain method)
Subcooled liquid VP: 6.9E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00092 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04851
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.49472 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.01E-009 atm-m3/mole (4.06E-004 Pa-m3/mole)
Group Method: 4.06E-011 atm-m3/mole (4.11E-006 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: 4.608E-005 atm-m3/mole (4.669E+000 Pa-m3/mole)
VP: 4.22E-006 mm Hg (source: MPBPVP)
WS: 0.0485 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -6.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4264
Biowin2 (Non-Linear Model) : 0.9072
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1693 (weeks )
Biowin4 (Primary Survey Model) : 4.2435 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7970
Biowin6 (MITI Non-Linear Model): 0.8135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2563
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): 0.00092 Pa (6.9E-006 mm Hg)
Log Koa (Koawin est ): 12.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00326
Octanol/air (Koa) model: 0.596
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.105
Mackay model : 0.207
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4437 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.888 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.156 (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 : 2249 L/kg (MCI method)
Log Koc: 3.352 (MCI method)
Koc : 5131 L/kg (Kow method)
Log Koc: 3.710 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.141E-003 L/mol-sec
Kb Half-Life at pH 8: 3.076 years
Kb Half-Life at pH 7: 30.758 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.989 (BCF = 97.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4103 days (HL = 0.03888 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.209 (BCF = 16.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.209 (BAF = 16.2)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 4.06E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.893E+007 hours (1.206E+006 days)
Half-Life from Model Lake : 3.156E+008 hours (1.315E+007 days)
Removal In Wastewater Treatment:
Total removal: 89.42 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.67 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 0.000788 5.78 1000
Water 15.9 360 1000
Soil 82.9 720 1000
Sediment 1.14 3.24e+003 0
Persistence Time: 789 hr