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CAS Num: 067231-93-0

SMILES : SCCC(=O)OCCCCCCCCC

CHEM :

MOL FOR: C12 H24 O2 S1

MOL WT : 232.38

------------------------------ 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) = 4.74

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

Boiling Pt (deg C): 303.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00123 (Modified Grain method)

VP (Pa, 25 deg C) : 0.163 (Modified Grain method)

Subcooled liquid VP: 0.00163 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.663

log Kow used: 4.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2957 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiols and Mercaptans

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

Bond Method : 7.97E-005 atm-m3/mole (8.07E+000 Pa-m3/mole)

Group Method: 1.73E-005 atm-m3/mole (1.75E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.412E-004 atm-m3/mole (1.431E+001 Pa-m3/mole)

VP: 0.00123 mm Hg (source: MPBPVP)

WS: 2.66 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.74 (KowWin est)

Log Kaw used: -2.487 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.227

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9195

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1242 (weeks )

Biowin4 (Primary Survey Model) : 4.0105 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8591

Biowin6 (MITI Non-Linear Model): 0.9294

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8705

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): 0.217 Pa (0.00163 mm Hg)

Log Koa (Koawin est ): 7.227

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

Mackay model : 1.38E-005

Octanol/air (Koa) model: 4.14E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000498

Mackay model : 0.0011

Octanol/air (Koa) model: 0.000331

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.4494 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.401 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000801 (Junge-Pankow, Mackay avg)

0.000331 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1296 L/kg (MCI method)

Log Koc: 3.113 (MCI method)

Koc : 3029 L/kg (Kow method)

Log Koc: 3.481 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec

Kb Half-Life at pH 8: 208.057 days

Kb Half-Life at pH 7: 5.696 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.418 (BCF = 26.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9166 days (HL = 0.1212 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.712 (BCF = 51.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.712 (BAF = 51.53)

log Kow used: 4.74 (estimated)

Volatilization from Water:

Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 53.15 hours (2.214 days)

Half-Life from Model Lake : 707.6 hours (29.48 days)

Removal In Wastewater Treatment:

Total removal: 67.94 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.06 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.496 4.8 1000

Water 23.7 360 1000

Soil 74.7 720 1000

Sediment 1.05 3.24e+003 0

Persistence Time: 458 hr

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