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CAS Number: 4420-74-0
SMILES : CO[Si](CCCS)(OC)OC
CHEM : 1-Propanethiol, 3-(trimethoxysilyl)-
MOL FOR: C6 H16 O3 S1 Si1
MOL WT : 196.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.156 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.77e+004
log Kow used: 0.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Alkoxy Silanes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.42E-006 atm-m3/mole (5.50E-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: 1.455E-006 atm-m3/mole (1.474E-001 Pa-m3/mole)
VP: 0.156 mm Hg (source: MPBPVP)
WS: 2.77E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (KowWin est)
Log Kaw used: -3.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.904
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6541
Biowin2 (Non-Linear Model) : 0.5550
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7653 (weeks )
Biowin4 (Primary Survey Model) : 3.5645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2775
Biowin6 (MITI Non-Linear Model): 0.1424
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6753
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 19.3 Pa (0.145 mm Hg)
Log Koa (Koawin est ): 3.904
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-007
Octanol/air (Koa) model: 1.97E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-006
Mackay model : 1.24E-005
Octanol/air (Koa) model: 1.57E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.6263 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.753 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.01E-006 (Junge-Pankow, Mackay avg)
1.57E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2152 L/kg (MCI method)
Log Koc: 3.333 (MCI method)
Koc : 1.647 L/kg (Kow method)
Log Koc: 0.217 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1545 days (HL = 0.07006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.034)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.034)
log Kow used: 0.25 (estimated)
Volatilization from Water:
Henry LC: 5.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 152.8 hours (6.366 days)
Half-Life from Model Lake : 1784 hours (74.35 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.531 5.51 1000
Water 24 360 1000
Soil 73.8 720 1000
Sediment 1.68 3.24e+003 0
Persistence Time: 468 hr