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CAS Number: 4727-40-6

SMILES : C=S(C)CCC(C(=O)O)N

CHEM :

MOL FOR: C6 H13 N1 O2 S1

MOL WT : 163.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -1.52

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

Boiling Pt (deg C): 372.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 214.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.78E-005 (Modified Grain method)

Subcooled liquid VP: 3.78E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00504 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.112e+004

log Kow used: -1.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19942 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 4.08E-011 atm-m3/mole (4.13E-006 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: 6.934E-012 atm-m3/mole (7.026E-007 Pa-m3/mole)

VP: 3.59E-007 mm Hg (source: MPBPVP)

WS: 1.11E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.52 (KowWin est)

Log Kaw used: -8.778 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.258

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8964

Biowin2 (Non-Linear Model) : 0.9201

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2275 (weeks )

Biowin4 (Primary Survey Model) : 4.0411 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5389

Biowin6 (MITI Non-Linear Model): 0.4679

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0327

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00504 Pa (3.78E-005 mm Hg)

Log Koa (Koawin est ): 7.258

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

Mackay model : 0.000595

Octanol/air (Koa) model: 4.45E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.021

Mackay model : 0.0455

Octanol/air (Koa) model: 0.000356

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.5324 E-12 cm3/molecule-sec

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0333 (Junge-Pankow, Mackay avg)

0.000356 (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 : 0.1964 L/kg (Kow method)

Log Koc: -0.707 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5085 days (HL = 0.03101 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)

log Kow used: -1.52 (estimated)

Volatilization from Water:

Henry LC: 4.08E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.833E+007 hours (7.639E+005 days)

Half-Life from Model Lake : 2E+008 hours (8.334E+006 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 0.000878 5.08 1000

Water 28.9 360 1000

Soil 71 720 1000

Sediment 0.0693 3.24e+003 0

Persistence Time: 653 hr

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