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CAS Number: 105-77-1
SMILES : O(C(=S)SSC(OCCCC)=S)CCCC
CHEM : Thioperoxydicarbonic acid ([(HO)C(S)]2S2), dibutyl ester
MOL FOR: C10 H18 O2 S4
MOL WT : 298.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.32E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000176 (Modified Grain method)
Subcooled liquid VP: 1.66E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00222 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.623
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1054 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.73E-007 atm-m3/mole (3.78E-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: 1.121E-007 atm-m3/mole (1.136E-002 Pa-m3/mole)
VP: 1.32E-006 mm Hg (source: MPBPVP)
WS: 4.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -4.817 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8223
Biowin2 (Non-Linear Model) : 0.9211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1362 (weeks )
Biowin4 (Primary Survey Model) : 3.9552 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1214
Biowin6 (MITI Non-Linear Model): 0.0300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1974
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00221 Pa (1.66E-005 mm Hg)
Log Koa (Koawin est ): 8.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00136
Octanol/air (Koa) model: 0.000169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0467
Mackay model : 0.0978
Octanol/air (Koa) model: 0.0133
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 249.6895 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.514 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0722 (Junge-Pankow, Mackay avg)
0.0133 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 200.2 L/kg (MCI method)
Log Koc: 2.301 (MCI method)
Koc : 1853 L/kg (Kow method)
Log Koc: 3.268 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.319 (BCF = 208.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3634 days (HL = 0.4331 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.197 (BCF = 157.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.197 (BAF = 157.5)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 3.73E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2714 hours (113.1 days)
Half-Life from Model Lake : 2.975E+004 hours (1240 days)
Removal In Wastewater Treatment:
Total removal: 31.00 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 30.66 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 0.108 1.03 1000
Water 26.5 360 1000
Soil 73.2 720 1000
Sediment 0.252 3.24e+003 0
Persistence Time: 451 hr