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CAS Number: 38699-50-2
SMILES : CC1CCCC(C1)S
CHEM :
MOL FOR: C7 H14 S1
MOL WT : 130.25
------------------------------ 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) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 177.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 143 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 101.1
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.43 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.31E-003 atm-m3/mole (6.39E+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: 1.831E-003 atm-m3/mole (1.855E+002 Pa-m3/mole)
VP: 1.08 mm Hg (source: MPBPVP)
WS: 101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -0.588 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6855
Biowin2 (Non-Linear Model) : 0.7612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9113 (weeks )
Biowin4 (Primary Survey Model) : 3.6598 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4289
Biowin6 (MITI Non-Linear Model): 0.3710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3554
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): 130 Pa (0.978 mm Hg)
Log Koa (Koawin est ): 4.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-008
Octanol/air (Koa) model: 2.74E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.31E-007
Mackay model : 1.84E-006
Octanol/air (Koa) model: 2.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.1477 E-12 cm3/molecule-sec
Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.001 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.34E-006 (Junge-Pankow, Mackay avg)
2.19E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 375.3 L/kg (MCI method)
Log Koc: 2.574 (MCI method)
Koc : 1006 L/kg (Kow method)
Log Koc: 3.003 (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 = 1.952 (BCF = 89.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1513 days (HL = 0.7058 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.7)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 0.00631 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.27 hours
Half-Life from Model Lake : 109.6 hours (4.565 days)
Removal In Wastewater Treatment:
Total removal: 73.21 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 8.05 percent
Total to Air: 65.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.54 4 1000
Water 40.1 360 1000
Soil 56.7 720 1000
Sediment 0.624 3.24e+003 0
Persistence Time: 157 hr