This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 6001-97-4
SMILES : CCCCC(C)OC(=O)C(S(=O)(=O)O([Na]))CC(=O)OC(CCCC)C
CHEM : Butanedioic acid, sulfo-, 1,4-bis(1-methylpentyl) ester, sodium salt
MOL FOR: C16 H29 O7 S1 Na1
MOL WT : 388.46
------------------------------ 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) = 1.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 637.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-012 (Modified Grain method)
Subcooled liquid VP: 7.67E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.486
log Kow used: 1.98 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.43e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2923 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-012 atm-m3/mole (1.64E-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: 1.009E-015 atm-m3/mole (1.022E-010 Pa-m3/mole)
VP: 1.28E-014 mm Hg (source: MPBPVP)
WS: 6.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.98 (KowWin est)
Log Kaw used: -10.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2467
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4590 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4922 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5049
Biowin6 (MITI Non-Linear Model): 0.4069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0896
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): 1.02E-009 Pa (7.67E-012 mm Hg)
Log Koa (Koawin est ): 12.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E+003
Octanol/air (Koa) model: 0.354
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3507 E-12 cm3/molecule-sec
Half-Life = 0.616 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.398 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 62.86 L/kg (MCI method)
Log Koc: 1.798 (MCI method)
Koc : 77.47 L/kg (Kow method)
Log Koc: 1.889 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.009E-002 L/mol-sec
Kb Half-Life at pH 8: 266.614 days
Kb Half-Life at pH 7: 7.299 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) = -2.0839 days (HL = 0.008243 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.54)
log Kow used: 4.13 (estimated)
Volatilization from Water:
Henry LC: 1.62E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.123E+008 hours (2.968E+007 days)
Half-Life from Model Lake : 7.771E+009 hours (3.238E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.13 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 1.04 14.8 1000
Water 25.7 208 1000
Soil 73.1 416 1000
Sediment 0.101 1.87e+003 0
Persistence Time: 342 hr