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CAS Number: 942591-86-8
SMILES : CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)Oc6ccc(cc6)C(=O))C
)C)(C)C)O
CHEM :
MOL FOR: C37 H52 O4
MOL WT : 560.82
------------------------------ 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) = 9.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 605.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-014 (Modified Grain method)
Subcooled liquid VP: 9.65E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.37e-005
log Kow used: 9.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.001028 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-010 atm-m3/mole (2.89E-005 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: 1.325E-011 atm-m3/mole (1.343E-006 Pa-m3/mole)
VP: 2.46E-016 mm Hg (source: MPBPVP)
WS: 1.37E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.17 (KowWin est)
Log Kaw used: -7.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.104
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0055
Biowin2 (Non-Linear Model) : 0.0513
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0096 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6730 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6546
Biowin6 (MITI Non-Linear Model): 0.0702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7967
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): 1.29E-011 Pa (9.65E-014 mm Hg)
Log Koa (Koawin est ): 17.104
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.33E+005
Octanol/air (Koa) model: 3.12E+004
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 = 140.1094 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.916 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.248E+006 L/kg (MCI method)
Log Koc: 6.352 (MCI method)
Koc : 1.954E+005 L/kg (Kow method)
Log Koc: 5.291 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.160E-006 L/mol-sec
Kb Half-Life at pH 8: 2397.685 years
Kb Half-Life at pH 7: 2.398E+004 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.058 (BCF = 1144 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4542 days (HL = 284.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.337 (BCF = 217.1)
Log BAF Arnot-Gobas method (upper trophic) = 5.895 (BAF = 7.852e+005)
log Kow used: 9.17 (estimated)
Volatilization from Water:
Henry LC: 2.85E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.865E+006 hours (2.027E+005 days)
Half-Life from Model Lake : 5.307E+007 hours (2.211E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00993 1.23 1000
Water 4.64 4.32e+003 1000
Soil 78.1 8.64e+003 1000
Sediment 17.3 3.89e+004 0
Persistence Time: 5.55e+003 hr