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CAS Number: 127-39-9
SMILES : CC(C)COC(=O)C(S(=O)(=O)O([Na]))CC(=O)OCC(C)C
CHEM : Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt
MOL FOR: C12 H21 O7 S1 Na1
MOL WT : 332.35
------------------------------ 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) = 0.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 591.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.2E-011 (Modified Grain method)
Subcooled liquid VP: 1.26E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 676.5
log Kow used: 0.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.6e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 275.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.21E-013 atm-m3/mole (5.28E-008 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: 2.521E-016 atm-m3/mole (2.554E-011 Pa-m3/mole)
VP: 3.9E-013 mm Hg (source: MPBPVP)
WS: 677 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.02 (KowWin est)
Log Kaw used: -10.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.692
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0565
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9863 (weeks )
Biowin4 (Primary Survey Model) : 4.0350 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4742
Biowin6 (MITI Non-Linear Model): 0.3834
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4419
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.68E-008 Pa (1.26E-010 mm Hg)
Log Koa (Koawin est ): 10.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 179
Octanol/air (Koa) model: 0.0121
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.491
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2136 E-12 cm3/molecule-sec
Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.567 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.491 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 6.382 L/kg (Kow method)
Log Koc: 0.805 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7088 days (HL = 0.001955 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.468 (BCF = 2.939)
Log BAF Arnot-Gobas method (upper trophic) = 0.468 (BAF = 2.939)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 5.21E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.049E+009 hours (8.536E+007 days)
Half-Life from Model Lake : 2.235E+010 hours (9.312E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.119 25.1 1000
Water 31 360 1000
Soil 68.8 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 620 hr