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CAS Num: 023832-18-0
SMILES : SC(C(CC1C2)C1(C)C)(C2)C
CHEM : Bicyclo[3.1.1]heptane-2-thiol, 2,6,6-trimethyl-
MOL FOR: C10 H18 S1
MOL WT : 170.32
------------------------------ 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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.209 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.1
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4181 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 : 6.51E-003 atm-m3/mole (6.59E+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: 3.322E-003 atm-m3/mole (3.366E+002 Pa-m3/mole)
VP: 0.209 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -0.575 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2986
Biowin2 (Non-Linear Model) : 0.0544
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3986 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4260
Biowin6 (MITI Non-Linear Model): 0.2527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3522
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): 25.7 Pa (0.193 mm Hg)
Log Koa (Koawin est ): 4.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-007
Octanol/air (Koa) model: 1.68E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.21E-006
Mackay model : 9.33E-006
Octanol/air (Koa) model: 1.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2452 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.356 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.77E-006 (Junge-Pankow, Mackay avg)
1.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1504 L/kg (MCI method)
Log Koc: 3.177 (MCI method)
Koc : 4976 L/kg (Kow method)
Log Koc: 3.697 (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 = 2.478 (BCF = 300.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4355 days (HL = 2.726 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.851 (BCF = 709.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.854 (BAF = 714)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 0.00651 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.449 hours
Half-Life from Model Lake : 125.2 hours (5.218 days)
Removal In Wastewater Treatment:
Total removal: 79.74 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 31.37 percent
Total to Air: 48.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.68 6.71 1000
Water 20.5 900 1000
Soil 76.1 1.8e+003 1000
Sediment 1.73 8.1e+003 0
Persistence Time: 391 hr