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CAS Number: 53910-28-4
SMILES : C(C(C1C(=C(C(=O)O1)OS(=O)(=O)O([Na]))O([Na]))O)O
CHEM :
MOL FOR: C6 H6 O9 S1 Na2
MOL WT : 300.15
------------------------------ 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) = -10.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 680.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 297.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.06E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.41E-018 (Modified Grain method)
Subcooled liquid VP: 7.59E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -10.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-019 atm-m3/mole (2.09E-014 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: 2.788E-026 atm-m3/mole (2.825E-021 Pa-m3/mole)
VP: 7.06E-020 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -10.65 (KowWin est)
Log Kaw used: -17.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2760
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2532 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0954 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7883
Biowin6 (MITI Non-Linear Model): 0.6876
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3058
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): 1.01E-014 Pa (7.59E-017 mm Hg)
Log Koa (Koawin est ): 6.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.96E+008
Octanol/air (Koa) model: 6.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 5.22E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.5169 E-12 cm3/molecule-sec
Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.312 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
5.22E-005 (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 : 2.029E-006 L/kg (Kow method)
Log Koc: -5.693 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -5.4504 days (HL = 3.545e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -6.85 (estimated)
Volatilization from Water:
Henry LC: 2.06E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.924E+015 hours (2.052E+014 days)
Half-Life from Model Lake : 5.372E+016 hours (2.238E+015 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 0.134 3.88 1000
Water 29.8 208 1000
Soil 70 416 1000
Sediment 0.0628 1.87e+003 0
Persistence Time: 369 hr