This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000532-43-4
SMILES : n1c(C)nc(N)c(Cn2(O(N(=O)=O))csc(CCO)c2C)c1
CHEM : Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyet
hyl)-4-methyl-, nitrate (salt)
MOL FOR: C12 H17 N5 O4 S1
MOL WT : 327.36
------------------------------ 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) = -3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 488.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.97E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.62E-010 (Modified Grain method)
Subcooled liquid VP: 4.23E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.64E-008 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: -3.43 (estimated)
no-melting pt equation used
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 : Incomplete
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: 2.141E-018 atm-m3/mole (2.169E-013 Pa-m3/mole)
VP: 4.97E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6807
Biowin2 (Non-Linear Model) : 0.3323
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2762 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1909 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2209
Biowin6 (MITI Non-Linear Model): 0.0022
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): 5.64E-008 Pa (4.23E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 53.2
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: not available
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):
1 (Junge-Pankow, Mackay avg)
not available (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 : 0.09846 L/kg (Kow method)
Log Koc: -1.007 (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) = -3.9774 days (HL = 0.0001053 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: -3.43 (estimated)
Volatilization from Water:
Henry LC: 2.14E-018 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.948E+014 hours (2.062E+013 days)
Half-Life from Model Lake : 5.398E+015 hours (2.249E+014 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 4.61e-008 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