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CAS Number: 36267-74-0
SMILES : Cc1ncc2c(n1)COC2
CHEM :
MOL FOR: C7 H8 N2 O1
MOL WT : 136.15
------------------------------ 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) = 0.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0644 (Modified Grain method)
VP (Pa, 25 deg C) : 8.59 (Modified Grain method)
Subcooled liquid VP: 0.103 mm Hg (25 deg C, Mod-Grain method)
: 13.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.713e+004
log Kow used: 0.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4128e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-008 atm-m3/mole (1.55E-003 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: 2.019E-007 atm-m3/mole (2.046E-002 Pa-m3/mole)
VP: 0.0644 mm Hg (source: MPBPVP)
WS: 5.71E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (KowWin est)
Log Kaw used: -6.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.417
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3900
Biowin2 (Non-Linear Model) : 0.1447
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8148 (weeks )
Biowin4 (Primary Survey Model) : 3.5730 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2468
Biowin6 (MITI Non-Linear Model): 0.2085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0970
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 6.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 6.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 5.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2822 E-12 cm3/molecule-sec
Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.497 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
5.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.28 L/kg (MCI method)
Log Koc: 1.665 (MCI method)
Koc : 22.34 L/kg (Kow method)
Log Koc: 1.349 (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) = -2.0899 days (HL = 0.00813 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9354)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9354)
log Kow used: 0.21 (estimated)
Volatilization from Water:
Henry LC: 1.52E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.495E+004 hours (1873 days)
Half-Life from Model Lake : 4.904E+005 hours (2.043E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.256 31 1000
Water 23.1 360 1000
Soil 76.5 720 1000
Sediment 0.0866 3.24e+003 0
Persistence Time: 668 hr