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CAS Number: 486-84-0
SMILES : Cc1nccc2c3ccccc3nc12
CHEM : Harmane
MOL FOR: C12 H10 N2
MOL WT : 182.23
------------------------------ 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) = 2.75
Log Kow (Exper. database match) = 3.10
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.64E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.19E-005 (Modified Grain method)
MP (exp database): 236.5 deg C
Subcooled liquid VP: 8.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.389
log Kow used: 3.10 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 842.63 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-010 atm-m3/mole (1.27E-005 Pa-m3/mole)
Group Method: 7.92E-010 atm-m3/mole (8.02E-005 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: 1.185E-008 atm-m3/mole (1.201E-003 Pa-m3/mole)
VP: 4.64E-007 mm Hg (source: MPBPVP)
WS: 9.39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (exp database)
Log Kaw used: -8.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7155
Biowin2 (Non-Linear Model) : 0.7307
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7216 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5163 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2608
Biowin6 (MITI Non-Linear Model): 0.1536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1083
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): 0.0119 Pa (8.89E-005 mm Hg)
Log Koa (Koawin est ): 11.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000253
Octanol/air (Koa) model: 0.0605
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00906
Mackay model : 0.0198
Octanol/air (Koa) model: 0.829
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.5599 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.228 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0145 (Junge-Pankow, Mackay avg)
0.829 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.5E+004 L/kg (MCI method)
Log Koc: 4.176 (MCI method)
Koc : 489.9 L/kg (Kow method)
Log Koc: 2.690 (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 = 1.712 (BCF = 51.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5181 days (HL = 0.3033 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.808 (BCF = 64.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.808 (BAF = 64.28)
log Kow used: 3.10 (expkow database)
Volatilization from Water:
Henry LC: 7.92E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.979E+005 hours (4.158E+004 days)
Half-Life from Model Lake : 1.089E+007 hours (4.536E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 0.00602 2.46 1000
Water 10.2 900 1000
Soil 81 1.8e+003 1000
Sediment 8.81 8.1e+003 0
Persistence Time: 1.93e+003 hr