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CAS Number: 18456-03-6
SMILES : CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3(=O))C)OC(=O)C=CSC
CHEM :
MOL FOR: C21 H28 O6 S1
MOL WT : 408.51
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.5E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6E-007 (Modified Grain method)
Subcooled liquid VP: 1.37E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.82E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.947
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4397 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-011 atm-m3/mole (4.28E-006 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: 1.242E-009 atm-m3/mole (1.259E-004 Pa-m3/mole)
VP: 4.5E-009 mm Hg (source: MPBPVP)
WS: 1.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -8.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7077
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2928 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6384 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8183
Biowin6 (MITI Non-Linear Model): 0.3749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2515
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): 1.83E-005 Pa (1.37E-007 mm Hg)
Log Koa (Koawin est ): 12.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.164
Octanol/air (Koa) model: 0.679
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.856
Mackay model : 0.929
Octanol/air (Koa) model: 0.982
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.9114 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.5714 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.396 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.893 (Junge-Pankow, Mackay avg)
0.982 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.371E+004 L/kg (MCI method)
Log Koc: 4.868 (MCI method)
Koc : 675.2 L/kg (Kow method)
Log Koc: 2.829 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.768E-002 L/mol-sec
Kb Half-Life at pH 8: 82.125 days
Kb Half-Life at pH 7: 2.248 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.096 (BCF = 124.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8728 days (HL = 0.0134 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.822 (BCF = 6.634)
Log BAF Arnot-Gobas method (upper trophic) = 0.822 (BAF = 6.634)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 4.23E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.798E+007 hours (1.166E+006 days)
Half-Life from Model Lake : 3.052E+008 hours (1.272E+007 days)
Removal In Wastewater Treatment:
Total removal: 17.82 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.59 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00194 2.48 1000
Water 6.85 900 1000
Soil 66.1 1.8e+003 1000
Sediment 27.1 8.1e+003 0
Persistence Time: 2.44e+003 hr