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CAS Number: 73188-26-8
SMILES : CC(C)=CCCC1=CCSSSC1
CHEM :
MOL FOR: C10 H16 S3
MOL WT : 232.42
------------------------------ 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) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0147 (Modified Grain method)
Subcooled liquid VP: 0.000556 mm Hg (25 deg C, Mod-Grain method)
: 0.0741 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7629
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6009 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.59E-003 atm-m3/mole (8.70E+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: 4.409E-005 atm-m3/mole (4.468E+000 Pa-m3/mole)
VP: 0.00011 mm Hg (source: MPBPVP)
WS: 0.763 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -0.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.824
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6369
Biowin2 (Non-Linear Model) : 0.4276
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6856 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5124 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1722
Biowin6 (MITI Non-Linear Model): 0.0597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3418
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3731
BioHC Half-Life (days) : 23.6084
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0741 Pa (0.000556 mm Hg)
Log Koa (Koawin est ): 5.824
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-005
Octanol/air (Koa) model: 1.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00146
Mackay model : 0.00323
Octanol/air (Koa) model: 1.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 640.9401 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.015 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00234 (Junge-Pankow, Mackay avg)
1.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7544 L/kg (MCI method)
Log Koc: 3.878 (MCI method)
Koc : 4.573E+004 L/kg (Kow method)
Log Koc: 4.660 (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 = 3.212 (BCF = 1627 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4468 days (HL = 2.798 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.022 (BCF = 1052)
Log BAF Arnot-Gobas method (upper trophic) = 3.060 (BAF = 1148)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 0.00859 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.66 hours
Half-Life from Model Lake : 145.9 hours (6.081 days)
Removal In Wastewater Treatment:
Total removal: 91.33 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 74.19 percent
Total to Air: 16.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0235 0.178 1000
Water 11.6 900 1000
Soil 83.4 1.8e+003 1000
Sediment 5 8.1e+003 0
Persistence Time: 689 hr