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CAS Number: 58786-39-3
SMILES : c1ccc2c(c1)c3nccc4c3c2ncc4
CHEM :
MOL FOR: C14 H8 N2
MOL WT : 204.23
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000188 (Modified Grain method)
Subcooled liquid VP: 2.18E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.21
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.161 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-011 atm-m3/mole (1.44E-006 Pa-m3/mole)
Group Method: 5.11E-011 atm-m3/mole (5.18E-006 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: 3.380E-008 atm-m3/mole (3.425E-003 Pa-m3/mole)
VP: 1.41E-006 mm Hg (source: MPBPVP)
WS: 11.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -9.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0070
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9485 (months )
Biowin4 (Primary Survey Model) : 2.8508 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1703
Biowin6 (MITI Non-Linear Model): 0.0825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0726
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): 0.00291 Pa (2.18E-005 mm Hg)
Log Koa (Koawin est ): 12.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00103
Octanol/air (Koa) model: 0.321
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0359
Mackay model : 0.0763
Octanol/air (Koa) model: 0.962
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.9021 E-12 cm3/molecule-sec
Half-Life = 2.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.183 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0561 (Junge-Pankow, Mackay avg)
0.962 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.545E+004 L/kg (MCI method)
Log Koc: 4.744 (MCI method)
Koc : 315.6 L/kg (Kow method)
Log Koc: 2.499 (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 = 1.567 (BCF = 36.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8293 days (HL = 0.1482 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34)
Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.637E+007 hours (6.822E+005 days)
Half-Life from Model Lake : 1.786E+008 hours (7.443E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000198 52.4 1000
Water 5.61 1.44e+003 1000
Soil 71.5 2.88e+003 1000
Sediment 22.9 1.3e+004 0
Persistence Time: 3.68e+003 hr