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CAS Number: 36031-35-3
SMILES : CC1CC(CC2C1(CC(=C(C)C)C(=O)C2)C)OC(=O)C=CSC
CHEM :
MOL FOR: C19 H28 O3 S1
MOL WT : 336.49
------------------------------ 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) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-005 (Modified Grain method)
Subcooled liquid VP: 4.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000556 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2966
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.85461 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.46E-009 atm-m3/mole (8.57E-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: 3.105E-007 atm-m3/mole (3.146E-002 Pa-m3/mole)
VP: 2.08E-007 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (KowWin est)
Log Kaw used: -6.461 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5844
Biowin2 (Non-Linear Model) : 0.5334
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3612 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4156 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3708
Biowin6 (MITI Non-Linear Model): 0.0574
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6248
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): 0.000556 Pa (4.17E-006 mm Hg)
Log Koa (Koawin est ): 11.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0054
Octanol/air (Koa) model: 0.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.163
Mackay model : 0.302
Octanol/air (Koa) model: 0.889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.0216 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.6816 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.146873 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 48.234371 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.571 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.570 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.232 (Junge-Pankow, Mackay avg)
0.889 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6170 L/kg (MCI method)
Log Koc: 3.790 (MCI method)
Koc : 8012 L/kg (Kow method)
Log Koc: 3.904 (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)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.067 (BCF = 1168 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4386 days (HL = 2.745 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.011 (BCF = 1024)
Log BAF Arnot-Gobas method (upper trophic) = 3.033 (BAF = 1079)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 8.46E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.27E+005 hours (5290 days)
Half-Life from Model Lake : 1.385E+006 hours (5.771E+004 days)
Removal In Wastewater Treatment:
Total removal: 81.93 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.22 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 0.0147 0.431 1000
Water 15.4 900 1000
Soil 79.1 1.8e+003 1000
Sediment 5.47 8.1e+003 0
Persistence Time: 1.22e+003 hr