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CAS Number: 65530-53-2
SMILES : Cc1ncc(nc1)SCc2ccco2
CHEM : 2-[(furan-2-ylmethyl)sulfanyl]-5-methylpyrazine
MOL FOR: C10 H10 N2 O1 S1
MOL WT : 206.26
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000149 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0198 (Modified Grain method)
Subcooled liquid VP: 0.000862 mm Hg (25 deg C, Mod-Grain method)
: 0.115 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 198.1
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1881.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-007 atm-m3/mole (2.98E-002 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: 2.041E-007 atm-m3/mole (2.068E-002 Pa-m3/mole)
VP: 0.000149 mm Hg (source: MPBPVP)
WS: 198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -4.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.630
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7040
Biowin2 (Non-Linear Model) : 0.6586
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4816 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1254
Biowin6 (MITI Non-Linear Model): 0.0663
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0202
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): 0.115 Pa (0.000862 mm Hg)
Log Koa (Koawin est ): 7.630
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E-005
Octanol/air (Koa) model: 1.05E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000942
Mackay model : 0.00208
Octanol/air (Koa) model: 0.000837
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.8753 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.168 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00151 (Junge-Pankow, Mackay avg)
0.000837 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3722 L/kg (MCI method)
Log Koc: 3.571 (MCI method)
Koc : 664.5 L/kg (Kow method)
Log Koc: 2.823 (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 = 1.453 (BCF = 28.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5047 days (HL = 0.3128 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.574 (BCF = 37.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.574 (BAF = 37.51)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 2.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2862 hours (119.2 days)
Half-Life from Model Lake : 3.134E+004 hours (1306 days)
Removal In Wastewater Treatment:
Total removal: 3.87 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.75 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0953 2.34 1000
Water 16.9 900 1000
Soil 79.4 1.8e+003 1000
Sediment 3.62 8.1e+003 0
Persistence Time: 1.11e+003 hr