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CAS Number: 138077-74-4
SMILES : CC(=CCCC(=CCCC(=CCS)C)C)C
CHEM :
MOL FOR: C15 H26 S1
MOL WT : 238.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 7.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000862 (Modified Grain method)
VP (Pa, 25 deg C) : 0.115 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02041
log Kow used: 7.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.12067 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-001 atm-m3/mole (1.57E+004 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: 1.325E-002 atm-m3/mole (1.343E+003 Pa-m3/mole)
VP: 0.000862 mm Hg (source: MPBPVP)
WS: 0.0204 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.18 (KowWin est)
Log Kaw used: 0.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.381
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6340
Biowin2 (Non-Linear Model) : 0.4068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5037 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2701
Biowin6 (MITI Non-Linear Model): 0.1144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4272
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): 0.115 Pa (0.000862 mm Hg)
Log Koa (Koawin est ): 6.381
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E-005
Octanol/air (Koa) model: 5.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000942
Mackay model : 0.00208
Octanol/air (Koa) model: 4.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 305.6245 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.198 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00151 (Junge-Pankow, Mackay avg)
4.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.465E+004 L/kg (MCI method)
Log Koc: 4.540 (MCI method)
Koc : 1.703E+006 L/kg (Kow method)
Log Koc: 6.231 (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 v3.01):
Log BCF from regression-based method = 4.038 (BCF = 1.092e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4546 days (HL = 28.49 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.348 (BCF = 2226)
Log BAF Arnot-Gobas method (upper trophic) = 5.636 (BAF = 4.329e+005)
log Kow used: 7.18 (estimated)
Volatilization from Water:
Henry LC: 0.154 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.582 hours
Half-Life from Model Lake : 146.7 hours (6.114 days)
Removal In Wastewater Treatment:
Total removal: 94.88 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 87.84 percent
Total to Air: 6.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0333 0.17 1000
Water 20 900 1000
Soil 57.3 1.8e+003 1000
Sediment 22.7 8.1e+003 0
Persistence Time: 511 hr