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CAS Number: 1077-27-6
SMILES : C1CSSC1CCCCC(=O)O
CHEM :
MOL FOR: C8 H14 O2 S2
MOL WT : 206.32
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.949 (Modified Grain method)
VP (Pa, 25 deg C) : 127 (Modified Grain method)
MP (exp database): 60.5 deg C
BP (exp database): 162.5 deg C
Subcooled liquid VP: 2.03 mm Hg (25 deg C, Mod-Grain method)
: 271 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 126.6
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 191.91 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-008 atm-m3/mole (1.66E-003 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: 2.035E-003 atm-m3/mole (2.062E+002 Pa-m3/mole)
VP: 0.949 mm Hg (source: MPBPVP)
WS: 127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -6.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7220
Biowin2 (Non-Linear Model) : 0.6731
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1078 (weeks )
Biowin4 (Primary Survey Model) : 3.9356 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5291
Biowin6 (MITI Non-Linear Model): 0.4417
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9262
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): 271 Pa (2.03 mm Hg)
Log Koa (Koawin est ): 9.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-008
Octanol/air (Koa) model: 0.00092
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-007
Mackay model : 8.87E-007
Octanol/air (Koa) model: 0.0686
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.9117 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.510 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.44E-007 (Junge-Pankow, Mackay avg)
0.0686 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.19 L/kg (MCI method)
Log Koc: 1.992 (MCI method)
Koc : 108.7 L/kg (Kow method)
Log Koc: 2.036 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3399 days (HL = 0.4572 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.045 (BCF = 110.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.045 (BAF = 110.8)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 1.64E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.128E+004 hours (2137 days)
Half-Life from Model Lake : 5.595E+005 hours (2.331E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0804 1.02 1000
Water 25.8 360 1000
Soil 73.9 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 494 hr