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CAS Number: 6223-36-5
SMILES : CCOS(=O)(=O)C1=CC(=C2C1=C(C=CC(=C2)C(C)C)C)C
CHEM :
MOL FOR: C17 H22 O3 S1
MOL WT : 306.42
------------------------------ 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) = 4.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.59E-005 (Modified Grain method)
Subcooled liquid VP: 6.86E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000914 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6189
log Kow used: 4.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9229 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.48E-005 atm-m3/mole (6.57E+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: 2.241E-007 atm-m3/mole (2.271E-002 Pa-m3/mole)
VP: 3.44E-007 mm Hg (source: MPBPVP)
WS: 0.619 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.99 (KowWin est)
Log Kaw used: -2.577 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.567
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6017
Biowin2 (Non-Linear Model) : 0.2071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5220 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4056 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1739
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0043
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): 0.000915 Pa (6.86E-006 mm Hg)
Log Koa (Koawin est ): 7.567
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00328
Octanol/air (Koa) model: 9.06E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.106
Mackay model : 0.208
Octanol/air (Koa) model: 0.000724
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 341.6602 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.540 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.662498 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.607 Min
Fraction sorbed to airborne particulates (phi):
0.157 (Junge-Pankow, Mackay avg)
0.000724 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.497E+004 L/kg (MCI method)
Log Koc: 4.397 (MCI method)
Koc : 7025 L/kg (Kow method)
Log Koc: 3.847 (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 = 2.958 (BCF = 908.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3118 days (HL = 20.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.609 (BCF = 4067)
Log BAF Arnot-Gobas method (upper trophic) = 3.935 (BAF = 8606)
log Kow used: 4.99 (estimated)
Volatilization from Water:
Henry LC: 6.48E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.6 hours
Half-Life from Model Lake : 338.8 hours (14.12 days)
Removal In Wastewater Treatment:
Total removal: 77.63 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 76.36 percent
Total to Air: 0.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0174 0.361 1000
Water 11.5 900 1000
Soil 72.1 1.8e+003 1000
Sediment 16.3 8.1e+003 0
Persistence Time: 1.2e+003 hr