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CAS Num: 006304-24-1
SMILES : n1c(CC(C)C)cccc1
CHEM :
MOL FOR: C9 H13 N1
MOL WT : 135.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 188.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.653 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 87 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7813
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5179.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)
Group Method: 3.08E-005 atm-m3/mole (3.12E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.487E-005 atm-m3/mole (1.507E+000 Pa-m3/mole)
VP: 0.653 mm Hg (source: MPBPVP)
WS: 7.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -3.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5833
Biowin2 (Non-Linear Model) : 0.5069
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6114 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2037
Biowin6 (MITI Non-Linear Model): 0.1762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6486
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): 79.2 Pa (0.594 mm Hg)
Log Koa (Koawin est ): 5.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-008
Octanol/air (Koa) model: 1.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-006
Mackay model : 3.03E-006
Octanol/air (Koa) model: 1.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7890 E-12 cm3/molecule-sec
Half-Life = 2.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.802 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.2E-006 (Junge-Pankow, Mackay avg)
1.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 613.2 L/kg (MCI method)
Log Koc: 2.788 (MCI method)
Koc : 419.4 L/kg (Kow method)
Log Koc: 2.623 (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 v3.00):
Log BCF from regression-based method = 1.483 (BCF = 30.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7342 days (HL = 0.1844 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.514 (BCF = 32.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.514 (BAF = 32.63)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.29 hours
Half-Life from Model Lake : 351.6 hours (14.65 days)
Removal In Wastewater Treatment:
Total removal: 5.62 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.89 percent
Total to Air: 1.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.66 53.6 1000
Water 17.2 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.581 8.1e+003 0
Persistence Time: 1.01e+003 hr