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CAS Number: 65563-96-4
SMILES : CC1=CCC(C=CCC2(C(S2)CC1)C)(C)C
CHEM :
MOL FOR: C15 H24 S1
MOL WT : 236.42
------------------------------ 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) = 6.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000512 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0682 (Modified Grain method)
Subcooled liquid VP: 0.00197 mm Hg (25 deg C, Mod-Grain method)
: 0.263 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09445
log Kow used: 6.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59372 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.55E-003 atm-m3/mole (5.62E+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: 1.686E-003 atm-m3/mole (1.709E+002 Pa-m3/mole)
VP: 0.000512 mm Hg (source: MPBPVP)
WS: 0.0945 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.41 (KowWin est)
Log Kaw used: -0.644 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2671
Biowin2 (Non-Linear Model) : 0.0220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2525 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1998 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2556
Biowin6 (MITI Non-Linear Model): 0.0744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8118
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.6553
BioHC Half-Life (days) : 452.2009
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.263 Pa (0.00197 mm Hg)
Log Koa (Koawin est ): 7.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-005
Octanol/air (Koa) model: 2.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000412
Mackay model : 0.000913
Octanol/air (Koa) model: 0.000222
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.9552 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.850 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
0.000663 (Junge-Pankow, Mackay avg)
0.000222 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.913E+004 L/kg (MCI method)
Log Koc: 4.464 (MCI method)
Koc : 3.655E+005 L/kg (Kow method)
Log Koc: 5.563 (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 = 3.896 (BCF = 7865 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5518 days (HL = 35.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.816 (BCF = 6545)
Log BAF Arnot-Gobas method (upper trophic) = 5.572 (BAF = 3.731e+005)
log Kow used: 6.41 (estimated)
Volatilization from Water:
Henry LC: 0.00555 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.731 hours
Half-Life from Model Lake : 147.8 hours (6.159 days)
Removal In Wastewater Treatment:
Total removal: 93.56 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.23 percent
Total to Air: 1.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0345 0.456 1000
Water 8.36 900 1000
Soil 79.3 1.8e+003 1000
Sediment 12.3 8.1e+003 0
Persistence Time: 1.01e+003 hr