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CAS Number: 14933-08-5


CHEM : 1-Dodecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner s


MOL FOR: C17 H38 N1 O3 S1

MOL WT : 336.56

------------------------------ 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) = 0.24

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 594.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 256.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.45E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 8.59E-014 (Modified Grain method)

Subcooled liquid VP: 2.18E-013 mm Hg (25 deg C, Mod-Grain method)

: 2.91E-011 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4671

log Kow used: 0.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.922 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.84E-017 atm-m3/mole (2.88E-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: 6.115E-020 atm-m3/mole (6.196E-015 Pa-m3/mole)

VP: 6.45E-016 mm Hg (source: MPBPVP)

WS: 4.67E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.24 (KowWin est)

Log Kaw used: -14.935 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.175

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8041

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9464 (weeks )

Biowin4 (Primary Survey Model) : 3.8084 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3947

Biowin6 (MITI Non-Linear Model): 0.2965

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2058

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): 2.91E-011 Pa (2.18E-013 mm Hg)

Log Koa (Koawin est ): 15.175

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.03E+005

Octanol/air (Koa) model: 367

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 = 40.6330 E-12 cm3/molecule-sec

Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.159 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 : 1263 L/kg (MCI method)

Log Koc: 3.101 (MCI method)

Koc : 9.348 L/kg (Kow method)

Log Koc: 0.971 (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) = -1.2188 days (HL = 0.06042 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.023)

Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.023)

log Kow used: 0.24 (estimated)

Volatilization from Water:

Henry LC: 2.84E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.782E+013 hours (1.576E+012 days)

Half-Life from Model Lake : 4.126E+014 hours (1.719E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00349 6.32 1000

Water 16.2 360 1000

Soil 83.1 720 1000

Sediment 0.703 3.24e+003 0

Persistence Time: 782 hr

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