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 Number: 121746-18-7
SMILES : Cc1c(sc2c1C(=NC(=O)N2)N)C
CHEM : 4-amino-5,6-dimethyl-1H-thieno[2,3-d]pyrimidin-2-one
MOL FOR: C8 H9 N3 O1 S1
MOL WT : 195.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000167 (Modified Grain method)
Subcooled liquid VP: 2.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00363 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6180
log Kow used: 1.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25667 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-012 atm-m3/mole (3.26E-007 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: 5.196E-011 atm-m3/mole (5.265E-006 Pa-m3/mole)
VP: 1.25E-006 mm Hg (source: MPBPVP)
WS: 6.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.02 (KowWin est)
Log Kaw used: -9.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7639
Biowin2 (Non-Linear Model) : 0.8007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6180 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4290 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2142
Biowin6 (MITI Non-Linear Model): 0.0761
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0925
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): 0.00364 Pa (2.73E-005 mm Hg)
Log Koa (Koawin est ): 10.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000824
Octanol/air (Koa) model: 0.0195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0289
Mackay model : 0.0619
Octanol/air (Koa) model: 0.61
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.2720 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0454 (Junge-Pankow, Mackay avg)
0.61 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1098 L/kg (MCI method)
Log Koc: 3.040 (MCI method)
Koc : 27.92 L/kg (Kow method)
Log Koc: 1.446 (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 = 0.342 (BCF = 2.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5056 days (HL = 0.003122 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.049 (BCF = 1.12)
Log BAF Arnot-Gobas method (upper trophic) = 0.049 (BAF = 1.12)
log Kow used: 1.02 (estimated)
Volatilization from Water:
Henry LC: 3.22E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.541E+008 hours (1.059E+007 days)
Half-Life from Model Lake : 2.772E+009 hours (1.155E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 2.48e-005 1.16 1000
Water 11.7 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.717 8.1e+003 0
Persistence Time: 1.83e+003 hr