This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 72102-40-0
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CL)CC
CHEM : 1-Propanaminium, 3-amino-N-ethyl-N,N-dimethyl-, N-lanolin acyl derivs
., Et sulfates
MOL FOR: C43 H89 CL1 N2 O1
MOL WT : 685.66
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 7.45E-020 (Modified Grain method)
Subcooled liquid VP: 2.87E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.82E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.549e-011
log Kow used: 13.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8566e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.97E-014 atm-m3/mole (5.04E-009 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: 5.899E-012 atm-m3/mole (5.977E-007 Pa-m3/mole)
VP: 5.59E-022 mm Hg (source: MPBPVP)
WS: 8.55E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.71 (KowWin est)
Log Kaw used: -11.692 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7397
Biowin2 (Non-Linear Model) : 0.1004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9281 (months )
Biowin4 (Primary Survey Model) : 3.3330 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6691
Biowin6 (MITI Non-Linear Model): 0.5674
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1821
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): 3.83E-016 Pa (2.87E-018 mm Hg)
Log Koa (Koawin est ): 25.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E+009
Octanol/air (Koa) model: 6.19E+012
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 = 84.1529 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 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 : 1E+010 L/kg (MCI method)
Log Koc: 10.385 (MCI method)
Koc : 2.488E+008 L/kg (Kow method)
Log Koc: 8.396 (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) = 2.2569 days (HL = 180.7 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.57)
log Kow used: 13.71 (estimated)
Volatilization from Water:
Henry LC: 4.97E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.085E+010 hours (1.285E+009 days)
Half-Life from Model Lake : 3.365E+011 hours (1.402E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0686 3.05 1000
Water 12.3 1.44e+003 1000
Soil 83.8 2.88e+003 1000
Sediment 3.83 1.3e+004 0
Persistence Time: 1.82e+003 hr