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CAS Number: 154-87-0
SMILES : n1c(C)nc(N)c(Cn2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c1
CHEM : Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,
6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-,
MOL FOR: C12 H19 N4 O7 P2 S1
MOL WT : 425.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 2613
log Kow used: -0.10 (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 : 6.72E-029 atm-m3/mole (6.81E-024 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: 4.412E-015 atm-m3/mole (4.470E-010 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 2.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.10 (KowWin est)
Log Kaw used: -26.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4753
Biowin2 (Non-Linear Model) : 0.0389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8998 (months )
Biowin4 (Primary Survey Model) : 2.9201 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6735
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4793
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): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (Koawin est ): 26.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: 7.1E+013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.5643 E-12 cm3/molecule-sec
Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.341 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1966 L/kg (MCI method)
Log Koc: 3.294 (MCI method)
Koc : 10.48 L/kg (Kow method)
Log Koc: 1.020 (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) = -3.1456 days (HL = 0.0007152 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9082)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9082)
log Kow used: -0.10 (estimated)
Volatilization from Water:
Henry LC: 6.72E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.797E+025 hours (7.487E+023 days)
Half-Life from Model Lake : 1.96E+026 hours (8.167E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 3.16e-018 8.68 1000
Water 8.91 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.21 1.3e+004 0
Persistence Time: 2.86e+003 hr