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CAS Number: 488-59-5
SMILES : OC1C(O)C(O)C(O)C(O)C1O
CHEM : Scyllitol
MOL FOR: C6 H12 O6
MOL WT : 180.16
------------------------------ 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) = -2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77E-008 (Modified Grain method)
MP (exp database): 249.5 deg C
Subcooled liquid VP: 3.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.87E-006 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: -2.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.43e+005 mg/L (19 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1.01e+004 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 4.03e+005 mg/L (11 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 v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.20E-013 atm-m3/mole (3.24E-008 Pa-m3/mole)
Group Method: 9.30E-030 atm-m3/mole (9.42E-025 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-017 atm-m3/mole (3.195E-012 Pa-m3/mole)
VP: 1.33E-010 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: -2.08 (KowWin est)
Log Kaw used: -10.883 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.803
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6142
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7609 (days )
Biowin4 (Primary Survey Model) : 4.3645 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2177
Biowin6 (MITI Non-Linear Model): 0.9291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.8694
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): 4.88E-006 Pa (3.66E-008 mm Hg)
Log Koa (Koawin est ): 8.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.615
Octanol/air (Koa) model: 0.000156
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.957
Mackay model : 0.98
Octanol/air (Koa) model: 0.0123
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.4755 E-12 cm3/molecule-sec
Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.054 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.968 (Junge-Pankow, Mackay avg)
0.0123 (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 : 0.08948 L/kg (Kow method)
Log Koc: -1.048 (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) = -2.9325 days (HL = 0.001168 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.08 (estimated)
Volatilization from Water:
Henry LC: 3.2E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.456E+009 hours (1.023E+008 days)
Half-Life from Model Lake : 2.679E+010 hours (1.116E+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 0.0142 4.11 1000
Water 24.4 55.9 1000
Soil 75.5 112 1000
Sediment 0.0363 503 0
Persistence Time: 125 hr