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CAS Num: 068084-03-7


CHEM : Butanedioic acid, mercapto-, bis(3-methylbutyl) ester

MOL FOR: C14 H26 O4 S1

MOL WT : 290.42

------------------------------ 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) = 4.06

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

Boiling Pt (deg C): 317.40 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000771 (Modified Grain method)

VP (Pa, 25 deg C) : 0.103 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.789

log Kow used: 4.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.3331 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Thiols and Mercaptans

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

Bond Method : 1.90E-007 atm-m3/mole (1.92E-002 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: 6.152E-005 atm-m3/mole (6.234E+000 Pa-m3/mole)

VP: 0.000771 mm Hg (source: MPBPVP)

WS: 4.79 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.06 (KowWin est)

Log Kaw used: -5.110 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.170

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9576

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8378 (weeks )

Biowin4 (Primary Survey Model) : 3.8867 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6323

Biowin6 (MITI Non-Linear Model): 0.7231

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4939

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): 0.103 Pa (0.000771 mm Hg)

Log Koa (Koawin est ): 9.170

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

Mackay model : 2.92E-005

Octanol/air (Koa) model: 0.000363

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00105

Mackay model : 0.00233

Octanol/air (Koa) model: 0.0282

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.5698 E-12 cm3/molecule-sec

Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.538 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00169 (Junge-Pankow, Mackay avg)

0.0282 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 403.6 L/kg (MCI method)

Log Koc: 2.606 (MCI method)

Koc : 1096 L/kg (Kow method)

Log Koc: 3.040 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.139E-002 L/mol-sec

Kb Half-Life at pH 8: 156.093 days

Kb Half-Life at pH 7: 4.274 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.344 (BCF = 220.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0284 days (HL = 0.009368 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.51)

log Kow used: 4.06 (estimated)

Volatilization from Water:

Henry LC: 1.9E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5253 hours (218.9 days)

Half-Life from Model Lake : 5.745E+004 hours (2394 days)

Removal In Wastewater Treatment:

Total removal: 32.88 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 32.53 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.43 5.08 1000

Water 24.4 360 1000

Soil 74.8 720 1000

Sediment 0.402 3.24e+003 0

Persistence Time: 485 hr

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