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CAS Number: 68606-96-2
SMILES : SC1C(C(C)C)CCC(C)C1
CHEM : Oils, peppermint, reaction products with hydrogen sulfide
MOL FOR: C10 H20 S1
MOL WT : 172.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.132 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.868
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.666 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-002 atm-m3/mole (1.50E+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: 6.149E-003 atm-m3/mole (6.230E+002 Pa-m3/mole)
VP: 0.132 mm Hg (source: MPBPVP)
WS: 4.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -0.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6655
Biowin2 (Non-Linear Model) : 0.6368
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8183 (weeks )
Biowin4 (Primary Survey Model) : 3.5991 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2465
Biowin6 (MITI Non-Linear Model): 0.1025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1898
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): 16.4 Pa (0.123 mm Hg)
Log Koa (Koawin est ): 5.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-007
Octanol/air (Koa) model: 2.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-006
Mackay model : 1.46E-005
Octanol/air (Koa) model: 2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.0655 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.858 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.06E-005 (Junge-Pankow, Mackay avg)
2E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1833 L/kg (MCI method)
Log Koc: 3.263 (MCI method)
Koc : 1.435E+004 L/kg (Kow method)
Log Koc: 4.157 (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 = 2.827 (BCF = 671.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3637 days (HL = 2.311 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.917 (BCF = 826.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.925 (BAF = 840.4)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.0148 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.391 hours
Half-Life from Model Lake : 125.3 hours (5.219 days)
Removal In Wastewater Treatment:
Total removal: 91.36 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 50.20 percent
Total to Air: 40.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 3.72 1000
Water 29.2 360 1000
Soil 67.4 720 1000
Sediment 1.76 3.24e+003 0
Persistence Time: 212 hr