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CAS Number: 442-51-3
SMILES : COc1ccc2c(c1)nc3c(C)nccc23
CHEM : 9H-Pyrido[3,4-b]indole-, 7-methoxy-1-methyl-
MOL FOR: C13 H12 N2 O1
MOL WT : 212.25
------------------------------ 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) = 2.83
Log Kow (Exper. database match) = 3.56
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.98E-006 (Modified Grain method)
MP (exp database): 273 deg C
Subcooled liquid VP: 2.41E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.676
log Kow used: 3.56 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 461.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.39E-012 atm-m3/mole (7.49E-007 Pa-m3/mole)
Group Method: 6.43E-010 atm-m3/mole (6.52E-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: 4.686E-009 atm-m3/mole (4.748E-004 Pa-m3/mole)
VP: 4.49E-008 mm Hg (source: MPBPVP)
WS: 2.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (exp database)
Log Kaw used: -9.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8331
Biowin2 (Non-Linear Model) : 0.9438
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5971 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5501 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3589
Biowin6 (MITI Non-Linear Model): 0.2056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0856
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): 0.00321 Pa (2.41E-005 mm Hg)
Log Koa (Koawin est ): 13.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000934
Octanol/air (Koa) model: 2.95
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0326
Mackay model : 0.0695
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0511 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9609 L/kg (MCI method)
Log Koc: 3.983 (MCI method)
Koc : 891.6 L/kg (Kow method)
Log Koc: 2.950 (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 = 2.016 (BCF = 103.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5444 days (HL = 0.2855 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.962 (BCF = 91.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.962 (BAF = 91.61)
log Kow used: 3.56 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.327E+006 hours (5.527E+004 days)
Half-Life from Model Lake : 1.447E+007 hours (6.03E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 0.00912 1.28 1000
Water 11.3 900 1000
Soil 82.4 1.8e+003 1000
Sediment 6.29 8.1e+003 0
Persistence Time: 1.74e+003 hr