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CAS Number: 20884-13-3
SMILES : CC(C)Cn1cccc1
CHEM :
MOL FOR: C8 H13 N1
MOL WT : 123.20
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.36 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 315 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 377
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 652.81 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-004 atm-m3/mole (4.59E+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: 1.015E-003 atm-m3/mole (1.028E+002 Pa-m3/mole)
VP: 2.36 mm Hg (source: MPBPVP)
WS: 377 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -1.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6889
Biowin2 (Non-Linear Model) : 0.7789
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9269 (weeks )
Biowin4 (Primary Survey Model) : 3.6700 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3781
Biowin6 (MITI Non-Linear Model): 0.4547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1554
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): 287 Pa (2.15 mm Hg)
Log Koa (Koawin est ): 4.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-008
Octanol/air (Koa) model: 8.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.78E-007
Mackay model : 8.37E-007
Octanol/air (Koa) model: 7.16E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.8696 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.127 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.08E-007 (Junge-Pankow, Mackay avg)
7.16E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 683.9 L/kg (MCI method)
Log Koc: 2.835 (MCI method)
Koc : 285.6 L/kg (Kow method)
Log Koc: 2.456 (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 = 1.532 (BCF = 34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4042 days (HL = 2.536 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.828 (BCF = 67.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.828 (BAF = 67.35)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 0.000453 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.567 hours
Half-Life from Model Lake : 121.1 hours (5.045 days)
Removal In Wastewater Treatment:
Total removal: 20.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.93 percent
Total to Air: 16.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.401 2.25 1000
Water 19.4 360 1000
Soil 79.7 720 1000
Sediment 0.495 3.24e+003 0
Persistence Time: 383 hr