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CAS Number: 95936-66-6
SMILES : CC1CC(C)SS1
CHEM : 3,5-dimethyl-1,2-dithiolane
MOL FOR: C5 H10 S2
MOL WT : 134.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 150 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 204.2
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 167.33 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-003 atm-m3/mole (1.27E+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: 9.689E-004 atm-m3/mole (9.818E+001 Pa-m3/mole)
VP: 1.12 mm Hg (source: MPBPVP)
WS: 204 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -1.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.382
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.7507
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9025 (weeks )
Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3582
Biowin6 (MITI Non-Linear Model): 0.2086
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6358
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9592
BioHC Half-Life (days) : 9.1033
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 136 Pa (1.02 mm Hg)
Log Koa (Koawin est ): 4.382
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-008
Octanol/air (Koa) model: 5.92E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-007
Mackay model : 1.76E-006
Octanol/air (Koa) model: 4.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 250.0627 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.513 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.28E-006 (Junge-Pankow, Mackay avg)
4.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.9 L/kg (MCI method)
Log Koc: 2.314 (MCI method)
Koc : 480.2 L/kg (Kow method)
Log Koc: 2.681 (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 v3.00):
Log BCF from regression-based method = 1.704 (BCF = 50.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3208 days (HL = 0.4777 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.892 (BCF = 77.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.892 (BAF = 77.98)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 0.00125 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.725 hours
Half-Life from Model Lake : 116 hours (4.832 days)
Removal In Wastewater Treatment:
Total removal: 37.61 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 5.26 percent
Total to Air: 32.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.394 1.03 1000
Water 28.7 360 1000
Soil 70.6 720 1000
Sediment 0.28 3.24e+003 0
Persistence Time: 237 hr