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CAS Number: 26021-57-8
SMILES : c12NCCOc1ccc(O)c2
CHEM :
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ 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) = 0.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00029 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0387 (Modified Grain method)
Subcooled liquid VP: 0.00131 mm Hg (25 deg C, Mod-Grain method)
: 0.175 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.68e+004
log Kow used: 0.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12424 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-011 atm-m3/mole (1.15E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.434E-009 atm-m3/mole (3.479E-004 Pa-m3/mole)
VP: 0.00029 mm Hg (source: MPBPVP)
WS: 1.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.76 (KowWin est)
Log Kaw used: -9.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.095
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6895
Biowin2 (Non-Linear Model) : 0.8921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7284 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6381 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4283
Biowin6 (MITI Non-Linear Model): 0.3965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2907
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): 0.175 Pa (0.00131 mm Hg)
Log Koa (Koawin est ): 10.095
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-005
Octanol/air (Koa) model: 0.00305
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00062
Mackay model : 0.00137
Octanol/air (Koa) model: 0.196
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.5495 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.540 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000996 (Junge-Pankow, Mackay avg)
0.196 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.4 L/kg (MCI method)
Log Koc: 1.883 (MCI method)
Koc : 33.49 L/kg (Kow method)
Log Koc: 1.525 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4606 days (HL = 0.03463 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.094 (BCF = 1.243)
Log BAF Arnot-Gobas method (upper trophic) = 0.094 (BAF = 1.243)
log Kow used: 0.76 (estimated)
Volatilization from Water:
Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.37E+007 hours (2.654E+006 days)
Half-Life from Model Lake : 6.95E+008 hours (2.896E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 9.92e-005 1.08 1000
Water 18.7 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 1.55e+003 hr