This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 629-65-2
SMILES : S(CCCCCCC)CCCCCCC
CHEM : Heptane, 1,1'-thiobis-
MOL FOR: C14 H30 S1
MOL WT : 230.46
------------------------------ 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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000818 (Modified Grain method)
VP (Pa, 25 deg C) : 0.109 (Modified Grain method)
MP (exp database): 70 deg C
BP (exp database): 298 deg C
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04604
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.026655 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-002 atm-m3/mole (2.39E+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: 5.388E-003 atm-m3/mole (5.459E+002 Pa-m3/mole)
VP: 0.000818 mm Hg (source: MPBPVP)
WS: 0.046 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -0.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8547
Biowin2 (Non-Linear Model) : 0.9684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2866 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0534 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6204
Biowin6 (MITI Non-Linear Model): 0.7437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3534
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1592
BioHC Half-Life (days) : 14.4282
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 6.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 1.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5582 E-12 cm3/molecule-sec
Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.825 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.000132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.916E+004 L/kg (MCI method)
Log Koc: 4.465 (MCI method)
Koc : 8.128E+005 L/kg (Kow method)
Log Koc: 5.910 (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 = 2.787 (BCF = 613 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8144 days (HL = 6.522 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.033 (BCF = 1080)
Log BAF Arnot-Gobas method (upper trophic) = 4.085 (BAF = 1.216e+004)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 0.0658 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.563 hours
Half-Life from Model Lake : 144.3 hours (6.014 days)
Removal In Wastewater Treatment:
Total removal: 94.73 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 87.69 percent
Total to Air: 6.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.02 7.65 1000
Water 21.9 208 1000
Soil 67.4 416 1000
Sediment 8.66 1.87e+003 0
Persistence Time: 242 hr