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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