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CAS Num: 005332-52-5
SMILES : SCCCCCCCCCCC
CHEM : 1-UNDECANETHIOL
MOL FOR: C11 H24 S1
MOL WT : 188.37
------------------------------ 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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0183 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.44 (Mean VP of Antoine & Grain methods)
MP (exp database): -3 deg C
BP (exp database): 257.4 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6963
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27899 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 : 4.44E-002 atm-m3/mole (4.50E+003 Pa-m3/mole)
Group Method: 6.58E-002 atm-m3/mole (6.67E+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: 6.514E-003 atm-m3/mole (6.600E+002 Pa-m3/mole)
VP: 0.0183 mm Hg (source: MPBPVP)
WS: 0.696 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: 0.259 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7663
Biowin2 (Non-Linear Model) : 0.8982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0812 (weeks )
Biowin4 (Primary Survey Model) : 3.8450 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6463
Biowin6 (MITI Non-Linear Model): 0.8025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6987
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): 2.43 Pa (0.0182 mm Hg)
Log Koa (Koawin est ): 5.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-006
Octanol/air (Koa) model: 6.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-005
Mackay model : 9.89E-005
Octanol/air (Koa) model: 5.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.0813 E-12 cm3/molecule-sec
Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.373 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.18E-005 (Junge-Pankow, Mackay avg)
5.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4818 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 8.669E+004 L/kg (Kow method)
Log Koc: 4.938 (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 = 2.045 (BCF = 110.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2489 days (HL = 1.774 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.822 (BCF = 663.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.854 (BAF = 715.1)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 0.0658 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.413 hours
Half-Life from Model Lake : 130.5 hours (5.437 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.02 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 66.91 percent
Total to Air: 29.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.59 4.75 1000
Water 34.9 360 1000
Soil 57.4 720 1000
Sediment 5.06 3.24e+003 0
Persistence Time: 178 hr