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CAS Number: 13678-55-2
SMILES : CCC(C)Cn1cccc1
CHEM :
MOL FOR: C9 H15 N1
MOL WT : 137.23
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 182.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.856 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 114 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 126.4
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 211.15 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-004 atm-m3/mole (6.09E+001 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: 1.223E-003 atm-m3/mole (1.239E+002 Pa-m3/mole)
VP: 0.856 mm Hg (source: MPBPVP)
WS: 126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -1.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.930
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6822
Biowin2 (Non-Linear Model) : 0.7427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8959 (weeks )
Biowin4 (Primary Survey Model) : 3.6498 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3857
Biowin6 (MITI Non-Linear Model): 0.4608
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1813
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): 104 Pa (0.778 mm Hg)
Log Koa (Koawin est ): 4.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.89E-008
Octanol/air (Koa) model: 2.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-006
Mackay model : 2.31E-006
Octanol/air (Koa) model: 1.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.5672 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.111 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.68E-006 (Junge-Pankow, Mackay avg)
1.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1304 L/kg (MCI method)
Log Koc: 3.115 (MCI method)
Koc : 760.4 L/kg (Kow method)
Log Koc: 2.881 (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 = 1.856 (BCF = 71.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5434 days (HL = 3.494 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.283 (BCF = 191.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.283 (BAF = 192)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 0.000601 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.337 hours
Half-Life from Model Lake : 123.7 hours (5.155 days)
Removal In Wastewater Treatment:
Total removal: 27.58 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 8.44 percent
Total to Air: 19.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.382 2.22 1000
Water 18.1 360 1000
Soil 80.7 720 1000
Sediment 0.809 3.24e+003 0
Persistence Time: 394 hr