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CAS Number: 157230-20-1
SMILES : CC(C)C(=O)Cc1c(ccc2c1OC(=O)C=C2)OCC(C(C)(C)CL)O
CHEM :
MOL FOR: C19 H23 CL1 O5
MOL WT : 366.84
------------------------------ 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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54E-009 (Modified Grain method)
Subcooled liquid VP: 6.86E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.15E-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): 105
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.983 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Halo Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-014 atm-m3/mole (2.18E-009 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: 5.333E-014 atm-m3/mole (5.403E-009 Pa-m3/mole)
VP: 1.16E-011 mm Hg (source: MPBPVP)
WS: 105 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -12.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8039
Biowin2 (Non-Linear Model) : 0.8573
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1479 (months )
Biowin4 (Primary Survey Model) : 3.4092 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4302
Biowin6 (MITI Non-Linear Model): 0.0981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5058
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): 9.15E-008 Pa (6.86E-010 mm Hg)
Log Koa (Koawin est ): 14.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.8
Octanol/air (Koa) model: 99.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.6705 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.306 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 165.7 L/kg (MCI method)
Log Koc: 2.219 (MCI method)
Koc : 128.8 L/kg (Kow method)
Log Koc: 2.110 (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 = 1.095 (BCF = 12.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4389 days (HL = 0.0364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.005 (BAF = 10.11)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 2.15E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.216E+010 hours (2.173E+009 days)
Half-Life from Model Lake : 5.69E+011 hours (2.371E+010 days)
Removal In Wastewater Treatment:
Total removal: 3.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 0.000199 3.41 1000
Water 13.5 1.44e+003 1000
Soil 86.3 2.88e+003 1000
Sediment 0.143 1.3e+004 0
Persistence Time: 2.45e+003 hr