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CAS Number: 189100-11-6
SMILES : CC1C(CCC2C1(C(C34C(C(=O)OC3(C2)O4)C)OC)C)OC(=O)C=CSC
CHEM :
MOL FOR: C20 H28 O6 S1
MOL WT : 396.50
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.33E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.1E-007 (Modified Grain method)
Subcooled liquid VP: 1.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.93E-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): 6.938
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.64 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.91E-013 atm-m3/mole (2.94E-008 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: 1.752E-010 atm-m3/mole (1.775E-005 Pa-m3/mole)
VP: 2.33E-009 mm Hg (source: MPBPVP)
WS: 6.94 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -10.925 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.045
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3394
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9497 (months )
Biowin4 (Primary Survey Model) : 3.2538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5616
Biowin6 (MITI Non-Linear Model): 0.0558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0451
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): 1.93E-005 Pa (1.45E-007 mm Hg)
Log Koa (Koawin est ): 14.045
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.155
Octanol/air (Koa) model: 27.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.849
Mackay model : 0.925
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.2129 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 96.8729 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.887 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 825.1 L/kg (MCI method)
Log Koc: 2.916 (MCI method)
Koc : 218 L/kg (Kow method)
Log Koc: 2.338 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.203E-003 L/mol-sec
Kb Half-Life at pH 8: 9.968 years
Kb Half-Life at pH 7: 99.676 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.801E-005 L/mol-sec
Ka Half-Life at pH 7: 1.219E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.727 (BCF = 53.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4193 days (HL = 0.03808 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.164 (BCF = 14.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.164 (BAF = 14.58)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 2.91E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.006E+009 hours (1.669E+008 days)
Half-Life from Model Lake : 4.37E+010 hours (1.821E+009 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 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 1.28e-005 2.7 1000
Water 9.63 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.506 1.3e+004 0
Persistence Time: 2.78e+003 hr