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CAS Number: 93859-19-9
SMILES : O=C(OCc1occc1)CCS
CHEM :
MOL FOR: C8 H10 O3 S1
MOL WT : 186.23
------------------------------ 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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00896 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19 (Modified Grain method)
Subcooled liquid VP: 0.0125 mm Hg (25 deg C, Mod-Grain method)
: 1.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1259
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 824.11 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.65E-007 atm-m3/mole (6.74E-002 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: 1.744E-006 atm-m3/mole (1.767E-001 Pa-m3/mole)
VP: 0.00896 mm Hg (source: MPBPVP)
WS: 1.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -4.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.456
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8331
Biowin2 (Non-Linear Model) : 0.9884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9278 (weeks )
Biowin4 (Primary Survey Model) : 3.8080 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5696
Biowin6 (MITI Non-Linear Model): 0.6661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7663
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): 1.67 Pa (0.0125 mm Hg)
Log Koa (Koawin est ): 6.456
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-006
Octanol/air (Koa) model: 7.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-005
Mackay model : 0.000144
Octanol/air (Koa) model: 5.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.9477 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.892 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
5.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 80.34 L/kg (Kow method)
Log Koc: 1.905 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.928E+000 L/mol-sec
Kb Half-Life at pH 8: 4.162 days
Kb Half-Life at pH 7: 41.618 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.911 (BCF = 8.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0418 days (HL = 0.009083 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.361 (BCF = 2.294)
Log BAF Arnot-Gobas method (upper trophic) = 0.361 (BAF = 2.294)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 6.65E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1203 hours (50.12 days)
Half-Life from Model Lake : 1.324E+004 hours (551.5 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.185 1.78 1000
Water 26.3 360 1000
Soil 73.2 720 1000
Sediment 0.268 3.24e+003 0
Persistence Time: 452 hr