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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

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