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: 14933-08-5
SMILES : S(=O)(=O)(O)CCCN(C)(C)(CCCCCCCCCCCC)
CHEM : 1-Dodecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner s
alt
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