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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

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