This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 25042-83-5
SMILES : c1cnc2C=CCc2n1
CHEM :
MOL FOR: C7 H6 N2
MOL WT : 118.14
------------------------------ 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) = 1.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.29 (Modified Grain method)
VP (Pa, 25 deg C) : 38.6 (Modified Grain method)
Subcooled liquid VP: 0.309 mm Hg (25 deg C, Mod-Grain method)
: 41.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9657
log Kow used: 1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27257 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-007 atm-m3/mole (8.71E-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: 4.668E-006 atm-m3/mole (4.730E-001 Pa-m3/mole)
VP: 0.29 mm Hg (source: MPBPVP)
WS: 9.66E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (KowWin est)
Log Kaw used: -4.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7460
Biowin2 (Non-Linear Model) : 0.8708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8632 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3338
Biowin6 (MITI Non-Linear Model): 0.3291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3764
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): 41.2 Pa (0.309 mm Hg)
Log Koa (Koawin est ): 5.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.28E-008
Octanol/air (Koa) model: 1.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.63E-006
Mackay model : 5.83E-006
Octanol/air (Koa) model: 8.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.5351 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.231 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
4.23E-006 (Junge-Pankow, Mackay avg)
8.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.6 L/kg (MCI method)
Log Koc: 2.332 (MCI method)
Koc : 97.11 L/kg (Kow method)
Log Koc: 1.987 (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 = 0.458 (BCF = 2.869 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8299 days (HL = 0.148 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.363 (BCF = 2.306)
Log BAF Arnot-Gobas method (upper trophic) = 0.363 (BAF = 2.306)
log Kow used: 1.20 (estimated)
Volatilization from Water:
Henry LC: 8.6E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 741.1 hours (30.88 days)
Half-Life from Model Lake : 8176 hours (340.7 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.146 1.39 1000
Water 26.4 360 1000
Soil 73.2 720 1000
Sediment 0.266 3.24e+003 0
Persistence Time: 450 hr