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CAS Number: 72445-42-2
SMILES : C=C1C2C3C(CCC3C(C)C)(C)C(S2)CC1
CHEM : 4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)
-, [1S-(1a,3aa,4a,8a,8aa)]-
MOL FOR: C15 H24 S1
MOL WT : 236.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00141 (Modified Grain method)
VP (Pa, 25 deg C) : 0.188 (Modified Grain method)
Subcooled liquid VP: 0.00434 mm Hg (25 deg C, Mod-Grain method)
: 0.579 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.713
log Kow used: 5.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14895 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-003 atm-m3/mole (2.39E+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: 6.152E-004 atm-m3/mole (6.233E+001 Pa-m3/mole)
VP: 0.00141 mm Hg (source: MPBPVP)
WS: 0.713 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.38 (KowWin est)
Log Kaw used: -1.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4511
Biowin2 (Non-Linear Model) : 0.1119
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4646 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3532 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1680
Biowin6 (MITI Non-Linear Model): 0.0306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3720
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.7996
BioHC Half-Life (days) : 630.3505
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.579 Pa (0.00434 mm Hg)
Log Koa (Koawin est ): 6.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.18E-006
Octanol/air (Koa) model: 6.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000187
Mackay model : 0.000415
Octanol/air (Koa) model: 4.89E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.7113 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.415 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000301 (Junge-Pankow, Mackay avg)
4.89E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.382E+004 L/kg (MCI method)
Log Koc: 4.529 (MCI method)
Koc : 4.666E+004 L/kg (Kow method)
Log Koc: 4.669 (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 = 3.217 (BCF = 1650 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0369 days (HL = 10.89 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.525 (BCF = 3347)
Log BAF Arnot-Gobas method (upper trophic) = 3.836 (BAF = 6859)
log Kow used: 5.38 (estimated)
Volatilization from Water:
Henry LC: 0.00236 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.95 hours
Half-Life from Model Lake : 150.2 hours (6.259 days)
Removal In Wastewater Treatment:
Total removal: 88.40 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 81.47 percent
Total to Air: 6.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.168 2.52 1000
Water 7.56 900 1000
Soil 78 1.8e+003 1000
Sediment 14.3 8.1e+003 0
Persistence Time: 1.08e+003 hr