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CAS Number: 2259-06-5
SMILES : C12(C)C3CCC4C5C(C(C)=C)CCC5(C(=O)OC)CCC4(C)C3(C)CCC1C(C)(C)C(O)CC2
CHEM :
MOL FOR: C31 H50 O3
MOL WT : 470.74
------------------------------ 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) = 8.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.57E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.09E-010 (Modified Grain method)
Subcooled liquid VP: 3.94E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.25E-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): 0.0003003
log Kow used: 8.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0053674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-007 atm-m3/mole (2.65E-002 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: 9.426E-009 atm-m3/mole (9.551E-004 Pa-m3/mole)
VP: 4.57E-012 mm Hg (source: MPBPVP)
WS: 0.0003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.28 (KowWin est)
Log Kaw used: -4.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0633
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3985 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7598 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4418
Biowin6 (MITI Non-Linear Model): 0.0211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1979
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): 5.25E-008 Pa (3.94E-010 mm Hg)
Log Koa (Koawin est ): 13.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 57.1
Octanol/air (Koa) model: 4.37
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.1348 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.408 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.652E+006 L/kg (MCI method)
Log Koc: 6.218 (MCI method)
Koc : 1.067E+005 L/kg (Kow method)
Log Koc: 5.028 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.495 (BCF = 3126 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9495 days (HL = 89.02 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.816 (BCF = 655.2)
Log BAF Arnot-Gobas method (upper trophic) = 6.067 (BAF = 1.168e+006)
log Kow used: 8.28 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4851 hours (202.1 days)
Half-Life from Model Lake : 5.31E+004 hours (2212 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0135 2.51 1000
Water 2.42 4.32e+003 1000
Soil 57.7 8.64e+003 1000
Sediment 39.9 3.89e+004 0
Persistence Time: 7.81e+003 hr