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CAS Num: 023747-48-0
SMILES : n(c(c(nc1)CC2)C2C)c1
CHEM : 5H-Cyclopentapyrazine, 6,7-dihydro-5-methyl-
MOL FOR: C8 H10 N2
MOL WT : 134.18
------------------------------ 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) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.144 (Modified Grain method)
VP (Pa, 25 deg C) : 19.2 (Modified Grain method)
Subcooled liquid VP: 0.176 mm Hg (25 deg C, Mod-Grain method)
: 23.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2416
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10948 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-006 atm-m3/mole (2.80E-001 Pa-m3/mole)
Group Method: 3.46E-009 atm-m3/mole (3.50E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.052E-005 atm-m3/mole (1.066E+000 Pa-m3/mole)
VP: 0.144 mm Hg (source: MPBPVP)
WS: 2.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -3.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.778
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7529 (weeks )
Biowin4 (Primary Survey Model) : 3.5171 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2841
Biowin6 (MITI Non-Linear Model): 0.3287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2425
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): 23.5 Pa (0.176 mm Hg)
Log Koa (Koawin est ): 5.778
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-007
Octanol/air (Koa) model: 1.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.62E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 1.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.0218 E-12 cm3/molecule-sec
Half-Life = 2.660 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.914 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.42E-006 (Junge-Pankow, Mackay avg)
1.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 351.4 L/kg (MCI method)
Log Koc: 2.546 (MCI method)
Koc : 216.6 L/kg (Kow method)
Log Koc: 2.336 (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 = 0.875 (BCF = 7.502 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8178 days (HL = 0.1521 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.818 (BCF = 6.576)
Log BAF Arnot-Gobas method (upper trophic) = 0.818 (BAF = 6.576)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 2.76E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 246.9 hours (10.29 days)
Half-Life from Model Lake : 2791 hours (116.3 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.14 63.8 1000
Water 24.6 360 1000
Soil 71.9 720 1000
Sediment 0.364 3.24e+003 0
Persistence Time: 484 hr