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CAS Number: 35250-80-7
SMILES : CC(C)CCOC(=O)c1cccs1
CHEM :
MOL FOR: C10 H14 O2 S1
MOL WT : 198.28
------------------------------ 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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00604 (Modified Grain method)
VP (Pa, 25 deg C) : 0.805 (Modified Grain method)
Subcooled liquid VP: 0.0109 mm Hg (25 deg C, Mod-Grain method)
: 1.45 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.39
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.86E-005 atm-m3/mole (5.94E+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: 3.717E-005 atm-m3/mole (3.767E+000 Pa-m3/mole)
VP: 0.00604 mm Hg (source: MPBPVP)
WS: 42.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -2.621 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8273
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9012 (weeks )
Biowin4 (Primary Survey Model) : 3.7906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5396
Biowin6 (MITI Non-Linear Model): 0.6002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4486
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): 1.45 Pa (0.0109 mm Hg)
Log Koa (Koawin est ): 6.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-006
Octanol/air (Koa) model: 3.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-005
Mackay model : 0.000165
Octanol/air (Koa) model: 2.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0526 E-12 cm3/molecule-sec
Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00012 (Junge-Pankow, Mackay avg)
2.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 342 L/kg (MCI method)
Log Koc: 2.534 (MCI method)
Koc : 657 L/kg (Kow method)
Log Koc: 2.818 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.002 (BCF = 100.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9289 days (HL = 0.1178 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.08)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 5.86E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.51 hours
Half-Life from Model Lake : 287.2 hours (11.97 days)
Removal In Wastewater Treatment:
Total removal: 16.40 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.59 percent
Total to Air: 2.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.56 28.4 1000
Water 23.1 360 1000
Soil 74 720 1000
Sediment 0.334 3.24e+003 0
Persistence Time: 440 hr