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CAS Number: 93783-42-7
SMILES : OCCN1CCN(CL)(CCO)=C1CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C24 H49 CL1 N2 O2
MOL WT : 433.12
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.69E-017 (Modified Grain method)
Subcooled liquid VP: 2.43E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.23E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 817.9
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018953 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.53E-017 atm-m3/mole (3.58E-012 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: 1.930E-022 atm-m3/mole (1.956E-017 Pa-m3/mole)
VP: 2.77E-019 mm Hg (source: MPBPVP)
WS: 818 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -14.841 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9672
Biowin2 (Non-Linear Model) : 0.7186
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8603 (weeks )
Biowin4 (Primary Survey Model) : 3.7508 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7648
Biowin6 (MITI Non-Linear Model): 0.7970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5464
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.24E-014 Pa (2.43E-016 mm Hg)
Log Koa (Koawin est ): 16.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E+007
Octanol/air (Koa) model: 6.93E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.8772 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.973 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.192E+004 L/kg (MCI method)
Log Koc: 4.715 (MCI method)
Koc : 8.46 L/kg (Kow method)
Log Koc: 0.927 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3206 days (HL = 0.04779 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.532 (BCF = 3.402)
Log BAF Arnot-Gobas method (upper trophic) = 0.532 (BAF = 3.402)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 3.53E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.452E+013 hours (1.438E+012 days)
Half-Life from Model Lake : 3.766E+014 hours (1.569E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.01 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 0.131 1.95 1000
Water 16.4 360 1000
Soil 59.9 720 1000
Sediment 23.5 3.24e+003 0
Persistence Time: 628 hr