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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