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 Number: 39707-47-6
SMILES : SC(C=C)(CCC=C(C)C)C
CHEM : 1,6-Octadiene-3-thiol, 3,7-dimethyl-
MOL FOR: C10 H18 S1
MOL WT : 170.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.976
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.0425 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 : 2.59E-002 atm-m3/mole (2.62E+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: 8.017E-003 atm-m3/mole (8.123E+002 Pa-m3/mole)
VP: 0.178 mm Hg (source: MPBPVP)
WS: 4.98 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: 0.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.765
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) : 0.3979
Biowin6 (MITI Non-Linear Model): 0.2767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0210
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): 22 Pa (0.165 mm Hg)
Log Koa (Koawin est ): 4.765
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-007
Octanol/air (Koa) model: 1.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-006
Mackay model : 1.09E-005
Octanol/air (Koa) model: 1.14E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.7011 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.863 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.92E-006 (Junge-Pankow, Mackay avg)
1.14E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1565 L/kg (MCI method)
Log Koc: 3.194 (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 v3.00):
Log BCF from regression-based method = 2.827 (BCF = 671.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3789 days (HL = 2.393 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.930 (BCF = 851.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.938 (BAF = 866.7)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.0259 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.361 hours
Half-Life from Model Lake : 124.3 hours (5.178 days)
Removal In Wastewater Treatment:
Total removal: 94.36 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 47.54 percent
Total to Air: 46.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.285 0.465 1000
Water 41.1 900 1000
Soil 55 1.8e+003 1000
Sediment 3.61 8.1e+003 0
Persistence Time: 191 hr