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CAS Num: 001484-17-9
SMILES : S(CC)C(=O)c(ccc1)cc1
CHEM : BENZENECARBOTHIOIC ACID, S-ETHYL ESTER
MOL FOR: C9 H10 O1 S1
MOL WT : 166.24
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 261.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6 (Modified Grain method)
Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method)
: 1.93 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 328.5
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 246.82 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-005 atm-m3/mole (1.66E+000 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: 7.990E-006 atm-m3/mole (8.096E-001 Pa-m3/mole)
VP: 0.012 mm Hg (source: MPBPVP)
WS: 329 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -3.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7965
Biowin2 (Non-Linear Model) : 0.9204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8538 (weeks )
Biowin4 (Primary Survey Model) : 3.6128 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3085
Biowin6 (MITI Non-Linear Model): 0.2273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5235
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): 1.93 Pa (0.0145 mm Hg)
Log Koa (Koawin est ): 5.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-006
Octanol/air (Koa) model: 1.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-005
Mackay model : 0.000124
Octanol/air (Koa) model: 1.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.7741 E-12 cm3/molecule-sec
Half-Life = 1.579 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.947 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.01E-005 (Junge-Pankow, Mackay avg)
1.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.28 L/kg (MCI method)
Log Koc: 1.780 (MCI method)
Koc : 150.7 L/kg (Kow method)
Log Koc: 2.178 (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 = 1.436 (BCF = 27.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5690 days (HL = 0.2698 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.26)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 1.64E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 47.35 hours (1.973 days)
Half-Life from Model Lake : 624.6 hours (26.03 days)
Removal In Wastewater Treatment:
Total removal: 4.59 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.60 percent
Total to Air: 0.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.04 37.9 1000
Water 29.2 360 1000
Soil 67.7 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 423 hr