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CAS Number: 2380-86-1
SMILES : c1cc(cc2c1ccn2)O
CHEM :
MOL FOR: C8 H7 N1 O1
MOL WT : 133.15
------------------------------ 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) = 1.57
Log Kow (Exper. database match) = 1.11
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000112 (Modified Grain method)
VP (Pa, 25 deg C) : 0.015 (Modified Grain method)
MP (exp database): 107-108 deg C
Subcooled liquid VP: 0.000714 mm Hg (25 deg C, Mod-Grain method)
: 0.0952 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.829e+004
log Kow used: 1.11 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18142 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.22E-011 atm-m3/mole (9.34E-006 Pa-m3/mole)
Group Method: 2.45E-010 atm-m3/mole (2.48E-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: 5.125E-010 atm-m3/mole (5.193E-005 Pa-m3/mole)
VP: 0.000112 mm Hg (source: MPBPVP)
WS: 3.83E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (exp database)
Log Kaw used: -8.424 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.534
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8000
Biowin2 (Non-Linear Model) : 0.8836
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9613 (weeks )
Biowin4 (Primary Survey Model) : 3.6953 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4213
Biowin6 (MITI Non-Linear Model): 0.4430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4397
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): 0.0952 Pa (0.000714 mm Hg)
Log Koa (Koawin est ): 9.534
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.15E-005
Octanol/air (Koa) model: 0.000839
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00114
Mackay model : 0.00251
Octanol/air (Koa) model: 0.0629
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1400 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):
0.00183 (Junge-Pankow, Mackay avg)
0.0629 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1088 L/kg (MCI method)
Log Koc: 3.037 (MCI method)
Koc : 50.81 L/kg (Kow method)
Log Koc: 1.706 (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 = 0.399 (BCF = 2.508 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2561 days (HL = 0.05545 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.257 (BCF = 1.806)
Log BAF Arnot-Gobas method (upper trophic) = 0.257 (BAF = 1.806)
log Kow used: 1.11 (expkow database)
Volatilization from Water:
Henry LC: 2.45E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.758E+006 hours (1.149E+005 days)
Half-Life from Model Lake : 3.008E+007 hours (1.253E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.00414 1.28 1000
Water 16.5 360 1000
Soil 82.9 720 1000
Sediment 0.627 3.24e+003 0
Persistence Time: 767 hr