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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

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