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CAS Number: 71436-87-8
SMILES : OC(=O)C(CCCCCCCCCC)SCCCC
CHEM : 2-butylsulfanyldodecanoic acid
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000209 (Modified Grain method)
Subcooled liquid VP: 1.91E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1031
log Kow used: 6.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14982 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-007 atm-m3/mole (2.36E-002 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: 5.780E-006 atm-m3/mole (5.857E-001 Pa-m3/mole)
VP: 1.57E-006 mm Hg (source: MPBPVP)
WS: 0.103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.48 (KowWin est)
Log Kaw used: -5.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8998
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5229 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3552 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5782
Biowin6 (MITI Non-Linear Model): 0.6046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3743
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): 0.00255 Pa (1.91E-005 mm Hg)
Log Koa (Koawin est ): 11.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00118
Octanol/air (Koa) model: 0.0782
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0408
Mackay model : 0.0861
Octanol/air (Koa) model: 0.862
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.4897 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.170 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0635 (Junge-Pankow, Mackay avg)
0.862 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6035 L/kg (MCI method)
Log Koc: 3.781 (MCI method)
Koc : 5496 L/kg (Kow method)
Log Koc: 3.740 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7538 days (HL = 5.673 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.134 (BCF = 1361)
Log BAF Arnot-Gobas method (upper trophic) = 3.839 (BAF = 6897)
log Kow used: 6.48 (estimated)
Volatilization from Water:
Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4288 hours (178.7 days)
Half-Life from Model Lake : 4.692E+004 hours (1955 days)
Removal In Wastewater Treatment:
Total removal: 93.41 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.63 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 0.831 6.34 1000
Water 25.4 208 1000
Soil 71.2 416 1000
Sediment 2.58 1.87e+003 0
Persistence Time: 304 hr