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CAS Number: 548774-80-7


CHEM : 3-sulfanylheptyl acetate

MOL FOR: C9 H18 O2 S1

MOL WT : 190.30

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.19

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 245.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0349 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.66 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 92.44

log Kow used: 3.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 72.621 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Thiols and Mercaptans

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.41E-005 atm-m3/mole (3.45E+000 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: 9.453E-005 atm-m3/mole (9.579E+000 Pa-m3/mole)

VP: 0.0349 mm Hg (source: MPBPVP)

WS: 92.4 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.19 (KowWin est)

Log Kaw used: -2.856 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9396

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2172 (weeks )

Biowin4 (Primary Survey Model) : 4.0712 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6870

Biowin6 (MITI Non-Linear Model): 0.8270

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4952

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): 4.51 Pa (0.0338 mm Hg)

Log Koa (Koawin est ): 6.046

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.66E-007

Octanol/air (Koa) model: 2.73E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.4E-005

Mackay model : 5.33E-005

Octanol/air (Koa) model: 2.18E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.8287 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.043 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.86E-005 (Junge-Pankow, Mackay avg)

2.18E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 180.1 L/kg (MCI method)

Log Koc: 2.255 (MCI method)

Koc : 420.7 L/kg (Kow method)

Log Koc: 2.624 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.772 (BCF = 59.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3512 days (HL = 0.04455 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.232 (BCF = 17.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.232 (BAF = 17.04)

log Kow used: 3.19 (estimated)

Volatilization from Water:

Henry LC: 3.41E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 25.09 hours (1.046 days)

Half-Life from Model Lake : 389.4 hours (16.23 days)

Removal In Wastewater Treatment:

Total removal: 9.31 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.46 percent

Total to Air: 1.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.493 4.08 1000

Water 25.4 360 1000

Soil 73.8 720 1000

Sediment 0.224 3.24e+003 0

Persistence Time: 427 hr

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