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CAS Number: 602-85-7
SMILES : CN1CC(C=C2C1Cc3cnc4c3c2ccc4)CO
CHEM :
MOL FOR: C16 H18 N2 O1
MOL WT : 254.33
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.82E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-007 (Modified Grain method)
Subcooled liquid VP: 3.47E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.62E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 722.8
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2082.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Pyrazoles/Pyrroles
Nicotinoids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.76E-015 atm-m3/mole (5.84E-010 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: 4.547E-013 atm-m3/mole (4.607E-008 Pa-m3/mole)
VP: 9.82E-010 mm Hg (source: MPBPVP)
WS: 723 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -12.628 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.258
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6346
Biowin2 (Non-Linear Model) : 0.2440
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4674 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2537 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1096
Biowin6 (MITI Non-Linear Model): 0.0210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7777
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): 4.63E-006 Pa (3.47E-008 mm Hg)
Log Koa (Koawin est ): 14.258
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.648
Octanol/air (Koa) model: 44.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.959
Mackay model : 0.981
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 395.2852 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.482 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3012 L/kg (MCI method)
Log Koc: 3.479 (MCI method)
Koc : 22.38 L/kg (Kow method)
Log Koc: 1.350 (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 = 0.484 (BCF = 3.051 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9326 days (HL = 0.1168 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.640 (BCF = 4.361)
Log BAF Arnot-Gobas method (upper trophic) = 0.640 (BAF = 4.361)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 5.76E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.621E+011 hours (6.754E+009 days)
Half-Life from Model Lake : 1.768E+012 hours (7.368E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 1.32e-006 0.21 1000
Water 11.1 900 1000
Soil 87 1.8e+003 1000
Sediment 1.92 8.1e+003 0
Persistence Time: 1.87e+003 hr