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CAS Number: 777-80-0
SMILES : COC(=O)C(C)CSc1ccccc1
CHEM :
MOL FOR: C11 H14 O2 S1
MOL WT : 210.29
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00243 (Modified Grain method)
VP (Pa, 25 deg C) : 0.324 (Modified Grain method)
Subcooled liquid VP: 0.00346 mm Hg (25 deg C, Mod-Grain method)
: 0.461 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 97.52
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.59 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.59E-007 atm-m3/mole (6.68E-002 Pa-m3/mole)
Group Method: 2.28E-007 atm-m3/mole (2.31E-002 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: 6.895E-006 atm-m3/mole (6.986E-001 Pa-m3/mole)
VP: 0.00243 mm Hg (source: MPBPVP)
WS: 97.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -4.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9497
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8967 (weeks )
Biowin4 (Primary Survey Model) : 3.7782 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4709
Biowin6 (MITI Non-Linear Model): 0.4676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4500
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): 0.461 Pa (0.00346 mm Hg)
Log Koa (Koawin est ): 7.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.5E-006
Octanol/air (Koa) model: 1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000235
Mackay model : 0.00052
Octanol/air (Koa) model: 0.000799
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6561 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.665 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000377 (Junge-Pankow, Mackay avg)
0.000799 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 652.4 L/kg (MCI method)
Log Koc: 2.815 (MCI method)
Koc : 347.6 L/kg (Kow method)
Log Koc: 2.541 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.675 (BCF = 47.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2775 days (HL = 0.05279 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.267 (BCF = 18.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.267 (BAF = 18.51)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 2.28E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3725 hours (155.2 days)
Half-Life from Model Lake : 4.076E+004 hours (1698 days)
Removal In Wastewater Treatment:
Total removal: 6.06 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.793 11.3 1000
Water 23.2 360 1000
Soil 75.4 720 1000
Sediment 0.57 3.24e+003 0
Persistence Time: 507 hr