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CAS Num: 000059-43-8
SMILES : Cc2ncc(Cn1(CL)csc(CCO)c1C)c(N)n2
CHEM : Thiamine
MOL FOR: C12 H17 CL1 N4 O1 S1
MOL WT : 300.81
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 453.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.45E-009 (Modified Grain method)
MP (exp database): 248 dec deg C
Subcooled liquid VP: 4.85E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.47E-007 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: -3.93 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); approx.
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.24E-023 atm-m3/mole (8.35E-018 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: 7.283E-018 atm-m3/mole (7.379E-013 Pa-m3/mole)
VP: 1.84E-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: -3.93 (KowWin est)
Log Kaw used: -20.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6933
Biowin2 (Non-Linear Model) : 0.4205
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3349 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2292 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1419
Biowin6 (MITI Non-Linear Model): 0.0047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3465
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.47E-007 Pa (4.85E-009 mm Hg)
Log Koa (Koawin est ): 16.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64
Octanol/air (Koa) model: 8.57E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7544 E-12 cm3/molecule-sec
Half-Life = 0.541 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.497 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 681.5 L/kg (MCI method)
Log Koc: 2.833 (MCI method)
Koc : 0.05208 L/kg (Kow method)
Log Koc: -1.283 (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) = -4.0629 days (HL = 8.651e-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: -3.93 (estimated)
Volatilization from Water:
Henry LC: 8.24E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.232E+019 hours (5.135E+017 days)
Half-Life from Model Lake : 1.344E+020 hours (5.602E+018 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 6.97e-013 13 1000
Water 12.2 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.457 8.1e+003 0
Persistence Time: 1.81e+003 hr