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CAS Number: 53626-94-1
SMILES : CC(C)C(=O)SCC=C(C)C
CHEM : S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
MOL FOR: C9 H16 O1 S1
MOL WT : 172.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0798 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 185.8
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 987.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-004 atm-m3/mole (3.59E+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: 9.737E-005 atm-m3/mole (9.866E+000 Pa-m3/mole)
VP: 0.0798 mm Hg (source: MPBPVP)
WS: 186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -1.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.778
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6655
Biowin2 (Non-Linear Model) : 0.6370
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8184 (weeks )
Biowin4 (Primary Survey Model) : 3.5992 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2062
Biowin6 (MITI Non-Linear Model): 0.1179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3044
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): 10 Pa (0.0752 mm Hg)
Log Koa (Koawin est ): 4.778
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.99E-007
Octanol/air (Koa) model: 1.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.08E-005
Mackay model : 2.39E-005
Octanol/air (Koa) model: 1.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5172 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.358 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.74E-005 (Junge-Pankow, Mackay avg)
1.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.75 L/kg (MCI method)
Log Koc: 1.621 (MCI method)
Koc : 209.9 L/kg (Kow method)
Log Koc: 2.322 (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 = 1.605 (BCF = 40.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1637 days (HL = 0.686 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.3)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 0.000355 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.504 hours
Half-Life from Model Lake : 148.3 hours (6.179 days)
Removal In Wastewater Treatment:
Total removal: 18.22 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.69 percent
Total to Air: 13.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.202 0.518 1000
Water 36 360 1000
Soil 63.7 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 228 hr