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CAS Number: 7091-57-8
SMILES : c12ncccc1cccc2O
CHEM :
MOL FOR: C9 H7 N1 O1
MOL WT : 145.16
------------------------------ 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) = 1.66
Log Kow (Exper. database match) = 2.02
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 1.85
Exper. Ref: AUSTIN,RP ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.004 (Modified Grain method)
MP (exp database): 226 dec deg C
BP (exp database): 267 deg C
VP (exp database): 1.66E-03 mm Hg (2.21E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.161 mm Hg (25 deg C, exp database VP )
: 21.5 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7965
log Kow used: 1.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 556 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 417 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 675.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-011 atm-m3/mole (7.26E-006 Pa-m3/mole)
Group Method: 1.90E-010 atm-m3/mole (1.92E-005 Pa-m3/mole)
Exper Database: 5.70E-07 atm-m3/mole (5.78E-002 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: 7.194E-010 atm-m3/mole (7.289E-005 Pa-m3/mole)
VP: 3E-005 mm Hg (source: MPBPVP)
WS: 7.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (exp database)
Log Kaw used: -4.633 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.483
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7942
Biowin2 (Non-Linear Model) : 0.8648
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9348 (weeks )
Biowin4 (Primary Survey Model) : 3.6780 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3938
Biowin6 (MITI Non-Linear Model): 0.3880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3442
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): 21.5 Pa (0.161 mm Hg)
Log Koa (Koawin est ): 6.483
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-007
Octanol/air (Koa) model: 7.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 5.97E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.4105 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.647 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.11E-006 (Junge-Pankow, Mackay avg)
5.97E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2024 L/kg (MCI method)
Log Koc: 3.306 (MCI method)
Koc : 130.4 L/kg (Kow method)
Log Koc: 2.115 (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 = 0.888 (BCF = 7.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3709 days (HL = 0.04257 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.670 (BCF = 4.674)
Log BAF Arnot-Gobas method (upper trophic) = 0.670 (BAF = 4.674)
log Kow used: 1.85 (expkow database)
Volatilization from Water:
Henry LC: 5.7E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1239 hours (51.62 days)
Half-Life from Model Lake : 1.361E+004 hours (567.3 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.129 1.29 1000
Water 24.3 360 1000
Soil 74 720 1000
Sediment 1.61 3.24e+003 0
Persistence Time: 469 hr