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CAS Number: 643-01-6
SMILES : C(C(C(C(C(CO)O)O)O)O)O
CHEM : (2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol
MOL FOR: C6 H14 O6
MOL WT : 182.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -3.01
Log Kow (Exper. database match) = -2.20
Exper. Ref: SANGSTER (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = -2.47
Exper. Ref: SANGSTER (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-007 (Modified Grain method)
MP (exp database): 189.5 deg C
BP (exp database): 290-295 @ 3.5 mm Hg deg C
Subcooled liquid VP: 6.94E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.25E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.75e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 2.16e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3.1e+004 mg/L (15 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 : 7.26E-013 atm-m3/mole (7.36E-008 Pa-m3/mole)
Group Method: 2.94E-029 atm-m3/mole (2.98E-024 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: 3.140E-016 atm-m3/mole (3.182E-011 Pa-m3/mole)
VP: 1.31E-009 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: -3.10 (exp database)
Log Kaw used: -10.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6132
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7564 (days )
Biowin4 (Primary Survey Model) : 4.3616 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0331
Biowin6 (MITI Non-Linear Model): 0.9771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0212
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): 9.25E-006 Pa (6.94E-008 mm Hg)
Log Koa (Koawin est ): 7.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.324
Octanol/air (Koa) model: 6.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.921
Mackay model : 0.963
Octanol/air (Koa) model: 0.000526
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.9721 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.942 (Junge-Pankow, Mackay avg)
0.000526 (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 : 0.02441 L/kg (Kow method)
Log Koc: -1.612 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.0429 days (HL = 9.06e-005 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: -3.10 (expkow database)
Volatilization from Water:
Henry LC: 7.26E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088E+009 hours (4.535E+007 days)
Half-Life from Model Lake : 1.187E+010 hours (4.948E+008 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 0.00411 5.14 1000
Water 24.4 55.9 1000
Soil 75.6 112 1000
Sediment 0.0362 503 0
Persistence Time: 126 hr