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CAS Num: 000590-46-5
SMILES : CN(CL)(C)(C)CC(=O)(O)
CHEM : (Carboxymethyl)trimethyl ammonium chloride
MOL FOR: C5 H12 CL1 N1 O2
MOL WT : 153.61
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -4.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 408.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.21E-006 (Modified Grain method)
MP (exp database): 241-242 deg C
Subcooled liquid VP: 5.23E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000697 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3049e+005 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 : 6.19E-016 atm-m3/mole (6.28E-011 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: 4.871E-015 atm-m3/mole (4.936E-010 Pa-m3/mole)
VP: 2.41E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.93 (KowWin est)
Log Kaw used: -13.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.667
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7471
Biowin2 (Non-Linear Model) : 0.8131
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2243 (weeks )
Biowin4 (Primary Survey Model) : 4.0117 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4777
Biowin6 (MITI Non-Linear Model): 0.4921
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3724
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): 0.000697 Pa (5.23E-006 mm Hg)
Log Koa (Koawin est ): 8.667
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0043
Octanol/air (Koa) model: 0.000114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.134
Mackay model : 0.256
Octanol/air (Koa) model: 0.00904
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8291 E-12 cm3/molecule-sec
Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.195 (Junge-Pankow, Mackay avg)
0.00904 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.087 L/kg (MCI method)
Log Koc: 0.036 (MCI method)
Koc : 0.002196 L/kg (Kow method)
Log Koc: -2.658 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3056 days (HL = 0.004948 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.93 (estimated)
Volatilization from Water:
Henry LC: 6.19E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.172E+012 hours (4.885E+010 days)
Half-Life from Model Lake : 1.279E+013 hours (5.329E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.42e-008 23.7 1000
Water 37.6 360 1000
Soil 62.3 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 588 hr