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CAS Number: 72102-40-0


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:


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

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