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CAS Num: 000577-11-7
SMILES : CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O[Na]
CHEM : Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt
MOL FOR: C20 H37 O7 S1 Na1
MOL WT : 444.56
------------------------------ 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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 683.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63E-012 (Modified Grain method)
MP (exp database): 176 deg C
Subcooled liquid VP: 4.5E-013 mm Hg (25 deg C, Mod-Grain method)
: 6E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06088
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.1e+004 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018655 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-012 atm-m3/mole (5.09E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.172E-013 atm-m3/mole (1.188E-008 Pa-m3/mole)
VP: 1.22E-014 mm Hg (source: MPBPVP)
WS: 0.0609 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -9.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2200
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3350 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4113 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5356
Biowin6 (MITI Non-Linear Model): 0.4308
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0144
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): 6E-011 Pa (4.5E-013 mm Hg)
Log Koa (Koawin est ): 13.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E+004
Octanol/air (Koa) model: 10.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.9088 E-12 cm3/molecule-sec
Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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 : 759.6 L/kg (MCI method)
Log Koc: 2.881 (MCI method)
Koc : 952.3 L/kg (Kow method)
Log Koc: 2.979 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.301E-002 L/mol-sec
Kb Half-Life at pH 8: 242.987 days
Kb Half-Life at pH 7: 6.653 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5273 days (HL = 0.02969 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.038 (BCF = 10.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.038 (BAF = 10.91)
log Kow used: 6.10 (estimated)
Volatilization from Water:
Henry LC: 5.02E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.459E+008 hours (1.025E+007 days)
Half-Life from Model Lake : 2.683E+009 hours (1.118E+008 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 0.932 11.2 1000
Water 23.5 208 1000
Soil 75.1 416 1000
Sediment 0.467 1.87e+003 0
Persistence Time: 340 hr