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CAS Num: 000123-28-4
SMILES : O=C(OCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCC
CHEM : Propanoic acid, 3,3 -thiobis-, didodecyl ester
MOL FOR: C30 H58 O4 S1
MOL WT : 514.85
------------------------------ 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) = 11.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 519.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.51E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.67E-007 (Modified Grain method)
MP (exp database): 40-42 deg C
Subcooled liquid VP: 8.89E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.94e-008
log Kow used: 11.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1485e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E-006 atm-m3/mole (4.05E-001 Pa-m3/mole)
Group Method: 5.73E-007 atm-m3/mole (5.81E-002 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: 8.927E-002 atm-m3/mole (9.046E+003 Pa-m3/mole)
VP: 6.51E-009 mm Hg (source: MPBPVP)
WS: 4.94E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.79 (KowWin est)
Log Kaw used: -3.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0677
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9385 (weeks )
Biowin4 (Primary Survey Model) : 4.1010 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1536
Biowin6 (MITI Non-Linear Model): 0.9773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0609
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): 1.19E-006 Pa (8.89E-009 mm Hg)
Log Koa (Koawin est ): 15.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53
Octanol/air (Koa) model: 925
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.0771 E-12 cm3/molecule-sec
Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.465 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.402E+006 L/kg (MCI method)
Log Koc: 6.973 (MCI method)
Koc : 2.067E+007 L/kg (Kow method)
Log Koc: 7.315 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.711E-002 L/mol-sec
Kb Half-Life at pH 8: 104.028 days
Kb Half-Life at pH 7: 2.848 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.182 (BCF = 15.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4315 days (HL = 2.701 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9017)
Log BAF Arnot-Gobas method (upper trophic) = 0.012 (BAF = 1.029)
log Kow used: 11.79 (estimated)
Volatilization from Water:
Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2321 hours (96.7 days)
Half-Life from Model Lake : 2.551E+004 hours (1063 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.367 4.93 1000
Water 22.6 360 1000
Soil 76.8 720 1000
Sediment 0.203 3.24e+003 0
Persistence Time: 512 hr