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CAS Number: 90457-82-2
SMILES : CC1(C2CCC1(C(=O)C2=Cc3ccc(cc3)C=C4C5CCC(C4(=O))(C5(C)C)CS(=O)(=O)O)CS
(=O)(=O)O)C
CHEM :
MOL FOR: C28 H34 O8 S2
MOL WT : 562.70
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 757.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.28E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 8.37E-021 (Modified Grain method)
Subcooled liquid VP: 1.94E-019 mm Hg (25 deg C, Mod-Grain method)
: 2.59E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1507
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 973.85 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-023 atm-m3/mole (2.09E-018 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: 3.085E-022 atm-m3/mole (3.126E-017 Pa-m3/mole)
VP: 6.28E-023 mm Hg (source: MPBPVP)
WS: 0.151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -21.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.902
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0257
Biowin2 (Non-Linear Model) : 0.7080
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4474 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7320 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2064
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4808
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): 2.59E-017 Pa (1.94E-019 mm Hg)
Log Koa (Koawin est ): 24.902
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E+011
Octanol/air (Koa) model: 1.96E+012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.3258 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.728 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.007 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.424E+005 L/kg (MCI method)
Log Koc: 5.384 (MCI method)
Koc : 2721 L/kg (Kow method)
Log Koc: 3.435 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2134 days (HL = 1.635 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.544 (BCF = 350)
Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 350.4)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 2.07E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.709E+019 hours (2.796E+018 days)
Half-Life from Model Lake : 7.319E+020 hours (3.05E+019 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 0.000274 0.595 1000
Water 1.53 4.32e+003 1000
Soil 63.4 8.64e+003 1000
Sediment 35 3.89e+004 0
Persistence Time: 1.18e+004 hr