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CAS Number: 51755-70-5

SMILES : CCCCC(CC(=O))SC

CHEM : 3-methylsulfanylheptanal

MOL FOR: C8 H16 O1 S1

MOL WT : 160.28

------------------------------ 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) = 2.30

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

Boiling Pt (deg C): 221.11 (Adapted Stein & Brown method)

Melting Pt (deg C): -8.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.124 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 16.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 737.1

log Kow used: 2.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1386.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.98E-006 atm-m3/mole (3.02E-001 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: 3.548E-005 atm-m3/mole (3.595E+000 Pa-m3/mole)

VP: 0.124 mm Hg (source: MPBPVP)

WS: 737 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (KowWin est)

Log Kaw used: -3.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.214

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0643

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1656 (weeks )

Biowin4 (Primary Survey Model) : 4.0822 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7945

Biowin6 (MITI Non-Linear Model): 0.9088

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4199

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): 15.3 Pa (0.115 mm Hg)

Log Koa (Koawin est ): 6.214

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

Mackay model : 1.96E-007

Octanol/air (Koa) model: 4.02E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.07E-006

Mackay model : 1.57E-005

Octanol/air (Koa) model: 3.21E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 101.1128 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.269 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.14E-005 (Junge-Pankow, Mackay avg)

3.21E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.22 L/kg (MCI method)

Log Koc: 1.521 (MCI method)

Koc : 92.9 L/kg (Kow method)

Log Koc: 1.968 (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 = 1.186 (BCF = 15.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5640 days (HL = 0.2729 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.248 (BCF = 17.72)

Log BAF Arnot-Gobas method (upper trophic) = 1.248 (BAF = 17.72)

log Kow used: 2.30 (estimated)

Volatilization from Water:

Henry LC: 2.98E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 250 hours (10.42 days)

Half-Life from Model Lake : 2834 hours (118.1 days)

Removal In Wastewater Treatment:

Total removal: 2.80 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.307 2.54 1000

Water 33.1 360 1000

Soil 66.5 720 1000

Sediment 0.106 3.24e+003 0

Persistence Time: 404 hr

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