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CAS Number: 136920-10-0
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(CL)(C)(C)CC(CO)O
CHEM :
MOL FOR: C30 H63 CL1 N2 O3
MOL WT : 535.30
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 799.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-022 (Modified Grain method)
Subcooled liquid VP: 6.89E-021 mm Hg (25 deg C, Mod-Grain method)
: 9.19E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0388
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014308 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-021 atm-m3/mole (1.69E-016 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: 2.433E-023 atm-m3/mole (2.465E-018 Pa-m3/mole)
VP: 1.34E-024 mm Hg (source: MPBPVP)
WS: 0.0388 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -19.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1287
Biowin2 (Non-Linear Model) : 0.8983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5803 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8088 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7452
Biowin6 (MITI Non-Linear Model): 0.7145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0235
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): 9.19E-019 Pa (6.89E-021 mm Hg)
Log Koa (Koawin est ): 23.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.27E+012
Octanol/air (Koa) model: 1.93E+011
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 = 80.7743 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.589 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 : 6.706E+004 L/kg (MCI method)
Log Koc: 4.826 (MCI method)
Koc : 403.5 L/kg (Kow method)
Log Koc: 2.606 (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) = -0.9917 days (HL = 0.1019 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.639 (BCF = 43.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.639 (BAF = 43.57)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 1.67E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.111E+017 hours (3.38E+016 days)
Half-Life from Model Lake : 8.849E+018 hours (3.687E+017 days)
Removal In Wastewater Treatment:
Total removal: 67.35 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 66.74 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 0.0753 3.18 1000
Water 9.28 900 1000
Soil 57 1.8e+003 1000
Sediment 33.6 8.1e+003 0
Persistence Time: 1.69e+003 hr