This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 006588-78-9
SMILES : SCC(C(CC1C2)C1(C)C)C2
CHEM : Bicyclo 3.1.1 heptane-2-methanethiol, 6,6-dimethyl-
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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 220.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.1
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7319 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: 1.28E-003 atm-m3/mole (1.30E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.138E-003 atm-m3/mole (2.167E+002 Pa-m3/mole)
VP: 0.125 mm Hg (source: MPBPVP)
WS: 13.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -0.575 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4825
Biowin2 (Non-Linear Model) : 0.2436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6107 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4198
Biowin6 (MITI Non-Linear Model): 0.2310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1270
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): 15.5 Pa (0.116 mm Hg)
Log Koa (Koawin est ): 4.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-007
Octanol/air (Koa) model: 1.84E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-006
Mackay model : 1.55E-005
Octanol/air (Koa) model: 1.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.6488 E-12 cm3/molecule-sec
Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.534 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.13E-005 (Junge-Pankow, Mackay avg)
1.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1946 L/kg (MCI method)
Log Koc: 3.289 (MCI method)
Koc : 5390 L/kg (Kow method)
Log Koc: 3.732 (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 = 2.503 (BCF = 318.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5372 days (HL = 3.445 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.925 (BCF = 842.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.930 (BAF = 851.9)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 0.00128 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.929 hours
Half-Life from Model Lake : 130.5 hours (5.436 days)
Removal In Wastewater Treatment:
Total removal: 59.98 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 39.80 percent
Total to Air: 19.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.526 5.07 1000
Water 11.4 900 1000
Soil 86.8 1.8e+003 1000
Sediment 1.25 8.1e+003 0
Persistence Time: 764 hr