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CAS Number: 82010-85-3
SMILES : C=CCCCCSCCO
CHEM : 2-hex-5-enylsulfanylethanol
MOL FOR: C8 H16 O1 S1
MOL WT : 160.28
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00274 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.366 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 794.6
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 777.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-007 atm-m3/mole (1.19E-002 Pa-m3/mole)
Group Method: 3.01E-008 atm-m3/mole (3.05E-003 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: 7.272E-007 atm-m3/mole (7.369E-002 Pa-m3/mole)
VP: 0.00274 mm Hg (source: MPBPVP)
WS: 795 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -5.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8300
Biowin2 (Non-Linear Model) : 0.8642
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
Biowin4 (Primary Survey Model) : 3.7459 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7115
Biowin6 (MITI Non-Linear Model): 0.8271
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9042
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 7.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 9.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.000746
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.0574 E-12 cm3/molecule-sec
Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.374 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):
0.000487 (Junge-Pankow, Mackay avg)
0.000746 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.77 L/kg (MCI method)
Log Koc: 1.844 (MCI method)
Koc : 58.04 L/kg (Kow method)
Log Koc: 1.764 (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 = 1.161 (BCF = 14.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8720 days (HL = 0.1343 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.76)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.463E+004 hours (1026 days)
Half-Life from Model Lake : 2.688E+005 hours (1.12E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.237 3.93 1000
Water 25.6 360 1000
Soil 74.1 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 526 hr