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CAS Num: 001455-21-6

SMILES : SCCCCCCCCC

CHEM : 1-Nonanethiol

MOL FOR: C9 H20 S1

MOL WT : 160.32

------------------------------ 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) = 4.70

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

Boiling Pt (deg C): 214.77 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.5 (Mean VP of Antoine & Grain methods)

MP (exp database): -20.1 deg C

BP (exp database): 220 deg C

VP (exp database): 1.32E-01 mm Hg (1.76E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 6.543

log Kow used: 4.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8157 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 : 2.52E-002 atm-m3/mole (2.55E+003 Pa-m3/mole)

Group Method: 3.30E-002 atm-m3/mole (3.34E+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: 4.223E-003 atm-m3/mole (4.279E+002 Pa-m3/mole)

VP: 0.131 mm Hg (source: MPBPVP)

WS: 6.54 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.70 (KowWin est)

Log Kaw used: 0.013 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.687

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7797

Biowin2 (Non-Linear Model) : 0.9293

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1432 (weeks )

Biowin4 (Primary Survey Model) : 3.8855 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6309

Biowin6 (MITI Non-Linear Model): 0.7946

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6467

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): 17.6 Pa (0.132 mm Hg)

Log Koa (Koawin est ): 4.687

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

Mackay model : 1.7E-007

Octanol/air (Koa) model: 1.19E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-006

Mackay model : 1.36E-005

Octanol/air (Koa) model: 9.55E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.2552 E-12 cm3/molecule-sec

Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.504 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.9E-006 (Junge-Pankow, Mackay avg)

9.55E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1451 L/kg (MCI method)

Log Koc: 3.162 (MCI method)

Koc : 1.199E+004 L/kg (Kow method)

Log Koc: 4.079 (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 = 1.397 (BCF = 24.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0294 days (HL = 0.9345 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.562 (BCF = 364.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.563 (BAF = 365.4)

log Kow used: 4.70 (estimated)

Volatilization from Water:

Henry LC: 0.033 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.315 hours

Half-Life from Model Lake : 120.5 hours (5.021 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 95.23 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 43.44 percent

Total to Air: 51.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.63 5.01 1000

Water 44.2 360 1000

Soil 50 720 1000

Sediment 2.16 3.24e+003 0

Persistence Time: 140 hr

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