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CAS Number: 122557-66-8
SMILES : CCCCCCCCCCCCOC(=O)C(CC(=O)O(K))S(=O)(=O)O(K)
CHEM :
MOL FOR: C16 H28 O7 S1 K2
MOL WT : 442.65
------------------------------ 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) = -1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 652.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.56E-013 (Modified Grain method)
Subcooled liquid VP: 3.07E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.09E-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): 2681
log Kow used: -1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.56592 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 9.059E-019 atm-m3/mole (9.179E-014 Pa-m3/mole)
VP: 4.17E-015 mm Hg (source: MPBPVP)
WS: 2.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0367
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3851 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3797 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6895
Biowin6 (MITI Non-Linear Model): 0.6457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9434
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): 4.09E-010 Pa (3.07E-012 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33E+003
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9675 E-12 cm3/molecule-sec
Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.42 L/kg (MCI method)
Log Koc: 1.561 (MCI method)
Koc : 0.1869 L/kg (Kow method)
Log Koc: -0.729 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5790 days (HL = 0.02636 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.6)
log Kow used: 4.48 (estimated)
Volatilization from Water:
Henry LC: 9.06E-019 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.36E+015 hours (5.666E+013 days)
Half-Life from Model Lake : 1.483E+016 hours (6.181E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.67e-005 15.1 1000
Water 23.1 208 1000
Soil 76.9 416 1000
Sediment 0.0702 1.87e+003 0
Persistence Time: 439 hr