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CAS Number: 244-63-3
SMILES : c1ccc2c(c1)nc3cnccc23
CHEM : 9H-Pyrido[3,4-b]indole
MOL FOR: C11 H8 N2
MOL WT : 168.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.20
Log Kow (Exper. database match) = 3.17
Exper. Ref: BIAGI,GL ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000327 (Modified Grain method)
MP (exp database): 199 deg C
Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)
: 0.0223 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.553
log Kow used: 3.17 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2607.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-010 atm-m3/mole (1.15E-005 Pa-m3/mole)
Group Method: 5.73E-010 atm-m3/mole (5.81E-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: 5.676E-008 atm-m3/mole (5.751E-003 Pa-m3/mole)
VP: 2.45E-006 mm Hg (source: MPBPVP)
WS: 9.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (exp database)
Log Kaw used: -8.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.505
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6675
Biowin2 (Non-Linear Model) : 0.6503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8275 (weeks )
Biowin4 (Primary Survey Model) : 3.6051 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2693
Biowin6 (MITI Non-Linear Model): 0.1841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1681
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): 0.0224 Pa (0.000168 mm Hg)
Log Koa (Koawin est ): 11.505
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: 0.0785
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: 0.863
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.0000 E-12 cm3/molecule-sec
Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.209 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00771 (Junge-Pankow, Mackay avg)
0.863 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9160 L/kg (MCI method)
Log Koc: 3.962 (MCI method)
Koc : 563.4 L/kg (Kow method)
Log Koc: 2.751 (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 = 1.759 (BCF = 57.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2852 days (HL = 0.5186 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.46)
log Kow used: 3.17 (expkow database)
Volatilization from Water:
Henry LC: 5.73E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.325E+006 hours (5.522E+004 days)
Half-Life from Model Lake : 1.446E+007 hours (6.024E+005 days)
Removal In Wastewater Treatment:
Total removal: 7.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.29 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 0.00988 6.42 1000
Water 15.2 360 1000
Soil 80.6 720 1000
Sediment 4.18 3.24e+003 0
Persistence Time: 805 hr