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CAS Number: 182127-79-3
SMILES : CC=C(C)C(=O)OC1C2C(CC3C1(C(C(CC3)OS(=O)C=CC(=O)C)C)C)OC(=O)C2C
CHEM :
MOL FOR: C24 H34 O7 S1
MOL WT : 466.59
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 575.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.58E-010 (Modified Grain method)
Subcooled liquid VP: 3.13E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 27.55
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.62958 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.17E-016 atm-m3/mole (7.27E-011 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: 2.630E-014 atm-m3/mole (2.664E-009 Pa-m3/mole)
VP: 1.18E-012 mm Hg (source: MPBPVP)
WS: 27.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -13.533 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.443
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6967
Biowin2 (Non-Linear Model) : 0.9142
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2139 (months )
Biowin4 (Primary Survey Model) : 3.4568 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3642
Biowin6 (MITI Non-Linear Model): 0.0080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3282
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): 4.17E-008 Pa (3.13E-010 mm Hg)
Log Koa (Koawin est ): 15.443
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 71.9
Octanol/air (Koa) model: 681
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 = 105.3750 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 112.2150 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.144 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.630000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.866250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.605 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.496 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 2500 L/kg (MCI method)
Log Koc: 3.398 (MCI method)
Koc : 161.2 L/kg (Kow method)
Log Koc: 2.207 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec
Kb Half-Life at pH 8: 45.060 years
Kb Half-Life at pH 7: 450.601 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.925 (BCF = 8.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3554 days (HL = 0.04412 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.712 (BCF = 5.154)
Log BAF Arnot-Gobas method (upper trophic) = 0.712 (BAF = 5.154)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 7.17E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.764E+012 hours (7.349E+010 days)
Half-Life from Model Lake : 1.924E+013 hours (8.018E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 1.61e-005 1.45 1000
Water 8.77 1.44e+003 1000
Soil 89.7 2.88e+003 1000
Sediment 1.55 1.3e+004 0
Persistence Time: 2.88e+003 hr