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CAS Number: 18268-70-7
SMILES : O=C(OCCOCCOCCOCCOC(=O)C(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) est
er
MOL FOR: C24 H46 O7
MOL WT : 446.63
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.04E-005 (Modified Grain method)
Subcooled liquid VP: 9.42E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000126 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04411
log Kow used: 5.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.871 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.23E-011 atm-m3/mole (6.31E-006 Pa-m3/mole)
Group Method: 8.68E-014 atm-m3/mole (8.79E-009 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: 3.038E-006 atm-m3/mole (3.078E-001 Pa-m3/mole)
VP: 2.28E-007 mm Hg (source: MPBPVP)
WS: 0.0441 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.33 (KowWin est)
Log Kaw used: -8.594 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.924
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0581
Biowin2 (Non-Linear Model) : 0.1449
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0633 (weeks )
Biowin4 (Primary Survey Model) : 4.1702 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7663
Biowin6 (MITI Non-Linear Model): 0.7217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4616
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): 0.000126 Pa (9.42E-007 mm Hg)
Log Koa (Koawin est ): 13.924
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0239
Octanol/air (Koa) model: 20.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.463
Mackay model : 0.656
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.4593 E-12 cm3/molecule-sec
Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.196 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.56 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1830 L/kg (MCI method)
Log Koc: 3.262 (MCI method)
Koc : 2953 L/kg (Kow method)
Log Koc: 3.470 (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 = 1.808 (BCF = 64.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5593 days (HL = 0.02759 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.087 (BCF = 12.23)
Log BAF Arnot-Gobas method (upper trophic) = 1.087 (BAF = 12.23)
log Kow used: 5.33 (estimated)
Volatilization from Water:
Henry LC: 8.68E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.426E+010 hours (5.94E+008 days)
Half-Life from Model Lake : 1.555E+011 hours (6.48E+009 days)
Removal In Wastewater Treatment:
Total removal: 85.72 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.99 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 2.88e-006 4.39 1000
Water 16 360 1000
Soil 83 720 1000
Sediment 0.957 3.24e+003 0
Persistence Time: 788 hr