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CAS Number: 525-57-5
SMILES : Oc1ccc2c3ccnc(C)c3nc2c1
CHEM : Harmalol
MOL FOR: C12 H10 N2 O1
MOL WT : 198.23
------------------------------ 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) = 2.27
Log Kow (Exper. database match) = 2.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-005 (Modified Grain method)
Subcooled liquid VP: 2.84E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000378 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 177.8
log Kow used: 2.19 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.936 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-014 atm-m3/mole (1.32E-009 Pa-m3/mole)
Group Method: 9.74E-014 atm-m3/mole (9.87E-009 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: 1.834E-010 atm-m3/mole (1.858E-005 Pa-m3/mole)
VP: 1.25E-007 mm Hg (source: MPBPVP)
WS: 178 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (exp database)
Log Kaw used: -12.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8237
Biowin2 (Non-Linear Model) : 0.8429
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7426 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5329 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2692
Biowin6 (MITI Non-Linear Model): 0.1418
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0679
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): 0.000379 Pa (2.84E-006 mm Hg)
Log Koa (Koawin est ): 14.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00792
Octanol/air (Koa) model: 71.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.222
Mackay model : 0.388
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.305 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.926E+004 L/kg (MCI method)
Log Koc: 4.285 (MCI method)
Koc : 201 L/kg (Kow method)
Log Koc: 2.303 (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 = 1.112 (BCF = 12.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5780 days (HL = 0.02643 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.75)
Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.75)
log Kow used: 2.19 (expkow database)
Volatilization from Water:
Henry LC: 9.74E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.463E+009 hours (3.526E+008 days)
Half-Life from Model Lake : 9.233E+010 hours (3.847E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 8.75e-007 1.28 1000
Water 9.49 900 1000
Soil 80 1.8e+003 1000
Sediment 10.5 8.1e+003 0
Persistence Time: 2.05e+003 hr