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CAS Number: 23386-52-9
SMILES : C1(OC(=O)C(S(=O)(=O)O([Na]))CC(=O)OC2CCCCC2)CCCCC1
CHEM : Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt
MOL FOR: C16 H25 O7 S1 Na1
MOL WT : 384.42
------------------------------ 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) = 1.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 661.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79E-013 (Modified Grain method)
Subcooled liquid VP: 1.74E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.32E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.68
log Kow used: 1.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.858 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-013 atm-m3/mole (3.19E-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: 9.898E-017 atm-m3/mole (1.003E-011 Pa-m3/mole)
VP: 2.09E-015 mm Hg (source: MPBPVP)
WS: 10.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (KowWin est)
Log Kaw used: -10.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.652
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0317
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8712 (weeks )
Biowin4 (Primary Survey Model) : 3.9599 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5422
Biowin6 (MITI Non-Linear Model): 0.3522
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0813
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): 2.32E-010 Pa (1.74E-012 mm Hg)
Log Koa (Koawin est ): 12.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+004
Octanol/air (Koa) model: 1.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.6184 E-12 cm3/molecule-sec
Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.214 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.61 L/kg (MCI method)
Log Koc: 1.927 (MCI method)
Koc : 58.54 L/kg (Kow method)
Log Koc: 1.767 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.510E-002 L/mol-sec
Kb Half-Life at pH 8: 1.454 years
Kb Half-Life at pH 7: 14.541 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) = -1.9663 days (HL = 0.01081 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.703)
Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.703)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 3.14E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.656E+009 hours (1.523E+008 days)
Half-Life from Model Lake : 3.988E+010 hours (1.662E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 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 0.543 10.4 1000
Water 24.5 360 1000
Soil 74.8 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 539 hr