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CAS Number: 34335-97-2
SMILES : CC=C(C)C(=O)OC1c2c(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)occ2C
CHEM :
MOL FOR: C24 H32 O5 S1
MOL WT : 432.58
------------------------------ 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) = 6.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.63E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-006 (Modified Grain method)
Subcooled liquid VP: 2.6E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-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): 0.00377
log Kow used: 6.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.025024 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-009 atm-m3/mole (1.90E-004 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: 1.454E-006 atm-m3/mole (1.473E-001 Pa-m3/mole)
VP: 9.63E-009 mm Hg (source: MPBPVP)
WS: 0.00377 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.68 (KowWin est)
Log Kaw used: -7.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.797
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8154
Biowin2 (Non-Linear Model) : 0.9885
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1618 (months )
Biowin4 (Primary Survey Model) : 3.3911 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2619
Biowin6 (MITI Non-Linear Model): 0.0211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4505
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): 3.47E-005 Pa (2.6E-007 mm Hg)
Log Koa (Koawin est ): 13.797
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0865
Octanol/air (Koa) model: 15.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.758
Mackay model : 0.874
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.7007 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 230.3607 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.816 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.663E+005 L/kg (MCI method)
Log Koc: 5.425 (MCI method)
Koc : 3.082E+004 L/kg (Kow method)
Log Koc: 4.489 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.249E-003 L/mol-sec
Kb Half-Life at pH 8: 9.767 years
Kb Half-Life at pH 7: 97.665 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.076 (BCF = 1.191e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6332 days (HL = 0.2327 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.696 (BCF = 49.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.702 (BAF = 50.33)
log Kow used: 6.68 (estimated)
Volatilization from Water:
Henry LC: 1.87E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.512E+005 hours (2.713E+004 days)
Half-Life from Model Lake : 7.104E+006 hours (2.96E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.64 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.86 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 0.00821 0.863 1000
Water 3.82 1.44e+003 1000
Soil 46.5 2.88e+003 1000
Sediment 49.7 1.3e+004 0
Persistence Time: 3.68e+003 hr