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CAS Num: 036267-71-7
SMILES : n(cc(c(n1)CS2)C2)c1C
CHEM : Thieno[3,4-d]pyrimidine, 5,7-dihydro-2-methyl-
MOL FOR: C7 H8 N2 S1
MOL WT : 152.22
------------------------------ 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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00944 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26 (Modified Grain method)
Subcooled liquid VP: 0.0261 mm Hg (25 deg C, Mod-Grain method)
: 3.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9134
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20858 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-008 atm-m3/mole (1.41E-003 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: 2.070E-007 atm-m3/mole (2.097E-002 Pa-m3/mole)
VP: 0.00944 mm Hg (source: MPBPVP)
WS: 9.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -6.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.315
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7298
Biowin2 (Non-Linear Model) : 0.8060
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7879 (weeks )
Biowin4 (Primary Survey Model) : 3.5596 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1976
Biowin6 (MITI Non-Linear Model): 0.1557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3542
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): 3.48 Pa (0.0261 mm Hg)
Log Koa (Koawin est ): 7.315
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-007
Octanol/air (Koa) model: 5.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.11E-005
Mackay model : 6.9E-005
Octanol/air (Koa) model: 0.000405
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0146 E-12 cm3/molecule-sec
Half-Life = 0.890 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.683 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5E-005 (Junge-Pankow, Mackay avg)
0.000405 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 344.3 L/kg (MCI method)
Log Koc: 2.537 (MCI method)
Koc : 82.29 L/kg (Kow method)
Log Koc: 1.915 (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 = 0.370 (BCF = 2.343 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8459 days (HL = 0.01426 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.313)
Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.313)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.197E+004 hours (2165 days)
Half-Life from Model Lake : 5.67E+005 hours (2.363E+004 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 0.211 21.4 1000
Water 18.1 360 1000
Soil 81.4 720 1000
Sediment 0.263 3.24e+003 0
Persistence Time: 713 hr