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CAS Num: 003493-12-7
SMILES : OC(=O)C(N)CCS(C)(C)
CHEM : Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (.+-.)-
MOL FOR: C6 H15 N1 O2 S1
MOL WT : 165.25
------------------------------ 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) = -1.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 375.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.12E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.15E-005 (Modified Grain method)
Subcooled liquid VP: 3.26E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00435 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9744
log Kow used: -1.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33178 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-012 atm-m3/mole (2.29E-007 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: 6.962E-012 atm-m3/mole (7.054E-007 Pa-m3/mole)
VP: 3.12E-007 mm Hg (source: MPBPVP)
WS: 9.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.46 (KowWin est)
Log Kaw used: -10.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8954
Biowin2 (Non-Linear Model) : 0.9180
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2230 (weeks )
Biowin4 (Primary Survey Model) : 4.0382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4839
Biowin6 (MITI Non-Linear Model): 0.3551
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9271
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): 0.00435 Pa (3.26E-005 mm Hg)
Log Koa (Koawin est ): 8.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00069
Octanol/air (Koa) model: 9.2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0243
Mackay model : 0.0523
Octanol/air (Koa) model: 0.00731
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9976 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0383 (Junge-Pankow, Mackay avg)
0.00731 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.4 L/kg (MCI method)
Log Koc: 1.127 (MCI method)
Koc : 0.212 L/kg (Kow method)
Log Koc: -0.674 (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) = -1.2754 days (HL = 0.05304 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)
log Kow used: -1.46 (estimated)
Volatilization from Water:
Henry LC: 2.26E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.33E+008 hours (1.388E+007 days)
Half-Life from Model Lake : 3.633E+009 hours (1.514E+008 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 4.9e-005 6.26 1000
Water 28.9 360 1000
Soil 71 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 654 hr