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CAS Number: 16543-92-3
SMILES : CC=CC1=NCCCC1
CHEM :
MOL FOR: C8 H13 N1
MOL WT : 123.20
------------------------------ 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) = 4.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 180.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.965 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 129 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.6
log Kow used: 4.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.106 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-002 atm-m3/mole (1.04E+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: 1.071E-002 atm-m3/mole (1.086E+003 Pa-m3/mole)
VP: 0.965 mm Hg (source: MPBPVP)
WS: 14.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.48 (KowWin est)
Log Kaw used: -0.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.856
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) : 0.4373
Biowin6 (MITI Non-Linear Model): 0.4979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1294
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): 117 Pa (0.877 mm Hg)
Log Koa (Koawin est ): 4.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-008
Octanol/air (Koa) model: 1.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.27E-007
Mackay model : 2.05E-006
Octanol/air (Koa) model: 1.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.9240 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.5240 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.073 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.49E-006 (Junge-Pankow, Mackay avg)
1.41E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 7723 L/kg (Kow method)
Log Koc: 3.888 (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 = 2.622 (BCF = 419.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3515 days (HL = 2.246 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.856 (BCF = 718.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.860 (BAF = 724.1)
log Kow used: 4.48 (estimated)
Volatilization from Water:
Henry LC: 0.0103 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.196 hours
Half-Life from Model Lake : 106.1 hours (4.421 days)
Removal In Wastewater Treatment:
Total removal: 86.80 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 39.03 percent
Total to Air: 47.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.12 3.82 1000
Water 35.5 360 1000
Soil 61.4 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 176 hr