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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

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