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CAS Number: 97073-02-4
SMILES : Cc1ccc(o1)c2c(cc3n2CCC3)C
CHEM :
MOL FOR: C13 H15 N1 O1
MOL WT : 201.27
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
Subcooled liquid VP: 0.00082 mm Hg (25 deg C, Mod-Grain method)
: 0.109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.283
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.702 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-005 atm-m3/mole (1.18E+000 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: 8.823E-006 atm-m3/mole (8.940E-001 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 5.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -3.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8157
Biowin2 (Non-Linear Model) : 0.8678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3518 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2047
Biowin6 (MITI Non-Linear Model): 0.1233
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5556
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): 0.109 Pa (0.00082 mm Hg)
Log Koa (Koawin est ): 7.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-005
Octanol/air (Koa) model: 1.95E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00099
Mackay model : 0.00219
Octanol/air (Koa) model: 0.00156
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.6468 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00159 (Junge-Pankow, Mackay avg)
0.00156 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.406E+004 L/kg (MCI method)
Log Koc: 4.381 (MCI method)
Koc : 9432 L/kg (Kow method)
Log Koc: 3.975 (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 = 2.689 (BCF = 488.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6601 days (HL = 4.572 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.100 (BCF = 1258)
Log BAF Arnot-Gobas method (upper trophic) = 3.116 (BAF = 1305)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 72.44 hours (3.018 days)
Half-Life from Model Lake : 909.2 hours (37.88 days)
Removal In Wastewater Treatment:
Total removal: 60.31 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.52 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0501 1.27 1000
Water 13.1 900 1000
Soil 68.8 1.8e+003 1000
Sediment 18.1 8.1e+003 0
Persistence Time: 1.26e+003 hr