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CAS Number: 52517-53-0
SMILES : CCc1cnc2CCCc2n1
CHEM : 2-ethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
MOL FOR: C9 H12 N2
MOL WT : 148.21
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0292 (Modified Grain method)
VP (Pa, 25 deg C) : 3.9 (Modified Grain method)
Subcooled liquid VP: 0.052 mm Hg (25 deg C, Mod-Grain method)
: 6.94 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 622.3
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3460.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-006 atm-m3/mole (3.09E-001 Pa-m3/mole)
Group Method: 5.35E-009 atm-m3/mole (5.42E-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: 9.151E-006 atm-m3/mole (9.272E-001 Pa-m3/mole)
VP: 0.0292 mm Hg (source: MPBPVP)
WS: 622 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -3.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8410
Biowin2 (Non-Linear Model) : 0.9331
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6471 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4283 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1325
Biowin6 (MITI Non-Linear Model): 0.1480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1757
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): 6.93 Pa (0.052 mm Hg)
Log Koa (Koawin est ): 6.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.33E-007
Octanol/air (Koa) model: 5.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.56E-005
Mackay model : 3.46E-005
Octanol/air (Koa) model: 4.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2063 E-12 cm3/molecule-sec
Half-Life = 2.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.51E-005 (Junge-Pankow, Mackay avg)
4.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 656.8 L/kg (MCI method)
Log Koc: 2.817 (MCI method)
Koc : 477.2 L/kg (Kow method)
Log Koc: 2.679 (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 = 1.285 (BCF = 19.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9614 days (HL = 0.1093 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.231 (BCF = 17.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.231 (BAF = 17.03)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 3.05E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 234.9 hours (9.789 days)
Half-Life from Model Lake : 2665 hours (111 days)
Removal In Wastewater Treatment:
Total removal: 3.13 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 49.3 1000
Water 18.4 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.667 8.1e+003 0
Persistence Time: 1.07e+003 hr