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CAS Num: 068084-03-7
SMILES : O=C(OCCC(C)C)C(S)CC(=O)OCCC(C)C
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:
Esters
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