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CAS Number: 5793-89-5
SMILES : OC(=O)C(O)C(O)C(O)C(O)C(=O)O
CHEM :
MOL FOR: C6 H10 O8
MOL WT : 210.14
------------------------------ 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) = -2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.28E-009 (Modified Grain method)
MP (exp database): 188 dec deg C
Subcooled liquid VP: 1.25E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.66E-007 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: -2.51 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3300 mg/L (14 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 3.33e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 7000 mg/L (27 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 3.33e+005 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-013 atm-m3/mole (3.14E-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: 6.802E-018 atm-m3/mole (6.892E-013 Pa-m3/mole)
VP: 2.46E-011 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: -2.51 (KowWin est)
Log Kaw used: -10.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.387
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4278
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 4.1039 (days )
Biowin4 (Primary Survey Model) : 4.8335 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8912
Biowin6 (MITI Non-Linear Model): 0.9126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0773
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): 1.67E-007 Pa (1.25E-009 mm Hg)
Log Koa (Koawin est ): 8.387
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 18
Octanol/air (Koa) model: 5.98E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.00476
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.6727 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.702 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.00476 (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 : 0.0088 L/kg (Kow method)
Log Koc: -2.056 (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) = -3.0971 days (HL = 0.0007997 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.51 (estimated)
Volatilization from Water:
Henry LC: 3.1E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.738E+009 hours (1.141E+008 days)
Half-Life from Model Lake : 2.987E+010 hours (1.244E+009 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 0.0307 7.4 1000
Water 24.4 55.9 1000
Soil 75.5 112 1000
Sediment 0.0363 503 0
Persistence Time: 125 hr