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CAS Num: 094159-32-7

SMILES : n1csc(CCOC(=O)CCCCC)c1C

CHEM :

MOL FOR: C12 H19 N1 O2 S1

MOL WT : 241.35

------------------------------ 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) = 4.08

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

Boiling Pt (deg C): 327.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 104.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.61E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0102 (Modified Grain method)

Subcooled liquid VP: 0.000453 mm Hg (25 deg C, Mod-Grain method)

: 0.0605 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8.593

log Kow used: 4.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.114 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.58E-008 atm-m3/mole (4.64E-003 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: 2.812E-006 atm-m3/mole (2.850E-001 Pa-m3/mole)

VP: 7.61E-005 mm Hg (source: MPBPVP)

WS: 8.59 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.08 (KowWin est)

Log Kaw used: -5.728 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.808

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0246

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9547 (weeks )

Biowin4 (Primary Survey Model) : 3.8605 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5793

Biowin6 (MITI Non-Linear Model): 0.6163

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1516

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): 0.0604 Pa (0.000453 mm Hg)

Log Koa (Koawin est ): 9.808

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

Mackay model : 4.97E-005

Octanol/air (Koa) model: 0.00158

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00179

Mackay model : 0.00396

Octanol/air (Koa) model: 0.112

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7121 E-12 cm3/molecule-sec

Half-Life = 1.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.216 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00287 (Junge-Pankow, Mackay avg)

0.112 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2167 L/kg (MCI method)

Log Koc: 3.336 (MCI method)

Koc : 1307 L/kg (Kow method)

Log Koc: 3.116 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 7.727E-002 L/mol-sec

Kb Half-Life at pH 8: 103.820 days

Kb Half-Life at pH 7: 2.842 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.361 (BCF = 229.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5032 days (HL = 0.03139 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.147 (BCF = 14.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.04)

log Kow used: 4.08 (estimated)

Volatilization from Water:

Henry LC: 4.58E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.986E+004 hours (827.6 days)

Half-Life from Model Lake : 2.168E+005 hours (9033 days)

Removal In Wastewater Treatment:

Total removal: 33.85 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.50 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 0.543 26.4 1000

Water 18.2 360 1000

Soil 79.9 720 1000

Sediment 1.28 3.24e+003 0

Persistence Time: 666 hr

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