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CAS Num: 003698-89-3
SMILES : S(CCCCCCCCCCCC)C
CHEM : Dodecane, 1-(methylthio)-
MOL FOR: C13 H28 S1
MOL WT : 216.43
------------------------------ 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) = 6.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00704 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.939 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1437
log Kow used: 6.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.086202 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-002 atm-m3/mole (1.80E+003 Pa-m3/mole)
Group Method: 6.29E-002 atm-m3/mole (6.37E+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: 1.395E-002 atm-m3/mole (1.414E+003 Pa-m3/mole)
VP: 0.00704 mm Hg (source: MPBPVP)
WS: 0.144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.32 (KowWin est)
Log Kaw used: -0.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.460
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7529
Biowin2 (Non-Linear Model) : 0.8556
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0192 (weeks )
Biowin4 (Primary Survey Model) : 3.8046 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6127
Biowin6 (MITI Non-Linear Model): 0.7390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6451
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0928
BioHC Half-Life (days) : 12.3826
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.975 Pa (0.00731 mm Hg)
Log Koa (Koawin est ): 6.460
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.08E-006
Octanol/air (Koa) model: 7.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000111
Mackay model : 0.000246
Octanol/air (Koa) model: 5.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.7551 E-12 cm3/molecule-sec
Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.984 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000179 (Junge-Pankow, Mackay avg)
5.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.6E+004 L/kg (MCI method)
Log Koc: 4.204 (MCI method)
Koc : 3.053E+005 L/kg (Kow method)
Log Koc: 5.485 (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 = 2.463 (BCF = 290.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6411 days (HL = 4.376 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.085 (BCF = 1215)
Log BAF Arnot-Gobas method (upper trophic) = 3.530 (BAF = 3385)
log Kow used: 6.32 (estimated)
Volatilization from Water:
Henry LC: 0.0629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.515 hours
Half-Life from Model Lake : 139.9 hours (5.828 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.56 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 80.62 percent
Total to Air: 14.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 9.97 1000
Water 21 360 1000
Soil 67.5 720 1000
Sediment 8.95 3.24e+003 0
Persistence Time: 303 hr