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CAS Number: 80462-94-8
SMILES : CCCCCCCCCCCCCCCCCCN(CL)(CCO)(CCOCCO)CCOCCO
CHEM :
MOL FOR: C28 H60 CL1 N1 O5
MOL WT : 526.25
------------------------------ 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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 758.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.59E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-021 (Modified Grain method)
Subcooled liquid VP: 2.7E-020 mm Hg (25 deg C, Mod-Grain method)
: 3.6E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.745
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.031808 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-020 atm-m3/mole (1.44E-015 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: 1.254E-024 atm-m3/mole (1.270E-019 Pa-m3/mole)
VP: 8.59E-024 mm Hg (source: MPBPVP)
WS: 4.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -18.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3869
Biowin2 (Non-Linear Model) : 0.0022
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7971 (weeks )
Biowin4 (Primary Survey Model) : 3.7264 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9583
Biowin6 (MITI Non-Linear Model): 0.8811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5866
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): 3.6E-018 Pa (2.7E-020 mm Hg)
Log Koa (Koawin est ): 20.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.33E+011
Octanol/air (Koa) model: 9.46E+007
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 = 145.1971 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 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 : 1.791E+004 L/kg (MCI method)
Log Koc: 4.253 (MCI method)
Koc : 13.61 L/kg (Kow method)
Log Koc: 1.134 (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) = -1.4621 days (HL = 0.03451 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.907 (BCF = 8.079)
Log BAF Arnot-Gobas method (upper trophic) = 0.907 (BAF = 8.079)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 1.42E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.458E+016 hours (3.941E+015 days)
Half-Life from Model Lake : 1.032E+018 hours (4.299E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.73 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.64 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 0.143 1.77 1000
Water 20.5 360 1000
Soil 68.6 720 1000
Sediment 10.7 3.24e+003 0
Persistence Time: 538 hr