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CAS Number: 145899-87-2
SMILES : CC12CCC(CC1C3(CCC4=C(C3(CC2)C)CCC5C4(CCC(C5(C)C)OC(=O)CCC(=O)O(K))C)C
)(C)C(=O)O(K)
CHEM :
MOL FOR: C34 H50 O6 K2
MOL WT : 632.97
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 766.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 337.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.38E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 9.84E-017 (Modified Grain method)
Subcooled liquid VP: 2.6E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-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): 0.07132
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00040169 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 8.618E-018 atm-m3/mole (8.732E-013 Pa-m3/mole)
VP: 7.38E-019 mm Hg (source: MPBPVP)
WS: 0.0713 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3015
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5654 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1239 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5235
Biowin6 (MITI Non-Linear Model): 0.0380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3307
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-013 Pa (2.6E-015 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E+006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.8145 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.925 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.927E+007 L/kg (MCI method)
Log Koc: 7.285 (MCI method)
Koc : 131.9 L/kg (Kow method)
Log Koc: 2.120 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.854E-003 L/mol-sec
Kb Half-Life at pH 8: 7.695 years
Kb Half-Life at pH 7: 76.947 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4053 days (HL = 25.42 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.746 (BCF = 55.72)
Log BAF Arnot-Gobas method (upper trophic) = 4.508 (BAF = 3.225e+004)
log Kow used: 8.93 (estimated)
Volatilization from Water:
Henry LC: 8.62E-018 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.709E+014 hours (7.122E+012 days)
Half-Life from Model Lake : 1.865E+015 hours (7.769E+013 days)
Removal In Wastewater Treatment:
Total removal: 17.51 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 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 0.00307 1.24 1000
Water 0.653 4.32e+003 1000
Soil 44.7 8.64e+003 1000
Sediment 54.6 3.89e+004 0
Persistence Time: 1.22e+004 hr