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CAS Number: 561-47-7
SMILES : O=C4C(CO)(C)C5CCC1(C(CC=C2C1(CCC3(C(=O)O)C(OC(=O)C(=CC)C)CC(C)(C)CC23
)C)C5(C)CC4)C
CHEM :
MOL FOR: C35 H52 O6
MOL WT : 568.80
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 646.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 280.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.35E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 9.8E-016 (Modified Grain method)
Subcooled liquid VP: 4.97E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.63E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003484
log Kow used: 6.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24361 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates-acid
a-,b-Ketone alcohol-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-015 atm-m3/mole (1.15E-010 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: 1.579E-015 atm-m3/mole (1.600E-010 Pa-m3/mole)
VP: 7.35E-018 mm Hg (source: MPBPVP)
WS: 0.00348 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.76 (KowWin est)
Log Kaw used: -13.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2144
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3118 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8282 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5218
Biowin6 (MITI Non-Linear Model): 0.0213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7498
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): 6.63E-013 Pa (4.97E-015 mm Hg)
Log Koa (Koawin est ): 20.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E+006
Octanol/air (Koa) model: 3.03E+007
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 = 170.0198 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.755 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 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 : 1.31E+005 L/kg (MCI method)
Log Koc: 5.117 (MCI method)
Koc : 4106 L/kg (Kow method)
Log Koc: 3.613 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2794 days (HL = 19.03 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.469 (BCF = 2941)
Log BAF Arnot-Gobas method (upper trophic) = 5.193 (BAF = 1.558e+005)
log Kow used: 6.76 (estimated)
Volatilization from Water:
Henry LC: 1.14E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.225E+012 hours (5.104E+010 days)
Half-Life from Model Lake : 1.336E+013 hours (5.568E+011 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.93 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 0.0055 0.833 1000
Water 3.06 4.32e+003 1000
Soil 62.3 8.64e+003 1000
Sediment 34.7 3.89e+004 0
Persistence Time: 6.91e+003 hr