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CAS Number: 2595-98-4
SMILES : O1C(O)C(O)C(O)C(O)C1CO
CHEM :
MOL FOR: C6 H12 O6
MOL WT : 180.16
------------------------------ 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) = -2.89
Log Kow (Exper. database match) = -3.24
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-005 (Modified Grain method)
MP (exp database): < 25 deg C
VP (exp database): 8.02E-14 mm Hg (1.07E-011 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 5e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.72E-015 atm-m3/mole (9.85E-010 Pa-m3/mole)
Group Method: 1.62E-026 atm-m3/mole (1.64E-021 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.153E-014 atm-m3/mole (3.195E-009 Pa-m3/mole)
VP: 1.33E-007 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: -3.24 (exp database)
Log Kaw used: -12.401 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1081
Biowin2 (Non-Linear Model) : 0.9315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5922 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2253 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0950
Biowin6 (MITI Non-Linear Model): 0.8829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4659
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): 1.07E-011 Pa (8.02E-014 mm Hg)
Log Koa (Koawin est ): 9.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E+005
Octanol/air (Koa) model: 0.000356
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3877 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0277 (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 : 0.01658 L/kg (Kow method)
Log Koc: -1.781 (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) = -3.2387 days (HL = 0.0005772 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: -3.24 (expkow database)
Volatilization from Water:
Henry LC: 9.72E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.085E+010 hours (3.369E+009 days)
Half-Life from Model Lake : 8.82E+011 hours (3.675E+010 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 5.06e-007 2.46 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr