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CAS Num: 003698-95-1
SMILES : CCCCCCCCSC
CHEM :
MOL FOR: C9 H20 S1
MOL WT : 160.32
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 203.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.309 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.98
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9798 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.71E-003 atm-m3/mole (5.79E+002 Pa-m3/mole)
Group Method: 1.58E-002 atm-m3/mole (1.60E+003 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: 5.022E-003 atm-m3/mole (5.088E+002 Pa-m3/mole)
VP: 0.309 mm Hg (source: MPBPVP)
WS: 13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -0.632 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7797
Biowin2 (Non-Linear Model) : 0.9293
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1432 (weeks )
Biowin4 (Primary Survey Model) : 3.8855 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5819
Biowin6 (MITI Non-Linear Model): 0.7197
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5411
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8272
BioHC Half-Life (days) : 6.7175
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 37.9 Pa (0.284 mm Hg)
Log Koa (Koawin est ): 4.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-008
Octanol/air (Koa) model: 2.41E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-006
Mackay model : 6.34E-006
Octanol/air (Koa) model: 1.93E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1029 E-12 cm3/molecule-sec
Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.385 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.6E-006 (Junge-Pankow, Mackay avg)
1.93E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1451 L/kg (MCI method)
Log Koc: 3.162 (MCI method)
Koc : 6076 L/kg (Kow method)
Log Koc: 3.784 (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 = 1.167 (BCF = 14.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0845 days (HL = 1.215 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.623 (BCF = 420.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.624 (BAF = 420.9)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 0.0158 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.339 hours
Half-Life from Model Lake : 120.8 hours (5.032 days)
Removal In Wastewater Treatment:
Total removal: 89.82 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 32.40 percent
Total to Air: 57.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.61 12.8 1000
Water 31.8 360 1000
Soil 61.1 720 1000
Sediment 1.56 3.24e+003 0
Persistence Time: 195 hr