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CAS Number: 55138-63-1
SMILES : Cc1cnc(cn1)CC=C
CHEM :
MOL FOR: C8 H10 N2
MOL WT : 134.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.184 (Modified Grain method)
VP (Pa, 25 deg C) : 24.6 (Modified Grain method)
Subcooled liquid VP: 0.223 mm Hg (25 deg C, Mod-Grain method)
: 29.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2192
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7063.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.67E-006 atm-m3/mole (4.73E-001 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: 1.482E-005 atm-m3/mole (1.502E+000 Pa-m3/mole)
VP: 0.184 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -3.719 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.599
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) : 0.3337
Biowin6 (MITI Non-Linear Model): 0.3016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0689
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): 29.7 Pa (0.223 mm Hg)
Log Koa (Koawin est ): 5.599
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-007
Octanol/air (Koa) model: 9.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.64E-006
Mackay model : 8.07E-006
Octanol/air (Koa) model: 7.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1015 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.567 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
5.86E-006 (Junge-Pankow, Mackay avg)
7.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 330.4 L/kg (MCI method)
Log Koc: 2.519 (MCI method)
Koc : 230.9 L/kg (Kow method)
Log Koc: 2.363 (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 v3.01):
Log BCF from regression-based method = 0.908 (BCF = 8.088 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5414 days (HL = 0.2875 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.900 (BCF = 7.939)
Log BAF Arnot-Gobas method (upper trophic) = 0.900 (BAF = 7.939)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 4.67E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 146.4 hours (6.1 days)
Half-Life from Model Lake : 1694 hours (70.6 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.641 6.53 1000
Water 25.5 360 1000
Soil 73.5 720 1000
Sediment 0.358 3.24e+003 0
Persistence Time: 455 hr