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CAS Number: 136565-26-9
SMILES : CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)c5ccccc5)CC2(=O)
CHEM :
MOL FOR: C27 H36 O4
MOL WT : 424.59
------------------------------ 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) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 510.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.15E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-010 (Modified Grain method)
Subcooled liquid VP: 9.17E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.22E-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): 0.06813
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2266 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-012 atm-m3/mole (4.04E-007 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: 6.683E-012 atm-m3/mole (6.772E-007 Pa-m3/mole)
VP: 8.15E-013 mm Hg (source: MPBPVP)
WS: 0.0681 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: -9.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2775
Biowin2 (Non-Linear Model) : 0.0333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7121 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9625 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6290
Biowin6 (MITI Non-Linear Model): 0.2210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9016
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): 1.22E-008 Pa (9.17E-011 mm Hg)
Log Koa (Koawin est ): 15.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 245
Octanol/air (Koa) model: 1.11E+003
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 = 39.7091 E-12 cm3/molecule-sec
Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.232 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3.202E+004 L/kg (MCI method)
Log Koc: 4.505 (MCI method)
Koc : 7772 L/kg (Kow method)
Log Koc: 3.891 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec
Kb Half-Life at pH 8: 2.332 years
Kb Half-Life at pH 7: 23.323 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.282 (BCF = 1914 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2877 days (HL = 0.5155 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.278 (BCF = 189.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.282 (BAF = 191.6)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 3.99E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.024E+008 hours (1.26E+007 days)
Half-Life from Model Lake : 3.298E+009 hours (1.374E+008 days)
Removal In Wastewater Treatment:
Total removal: 91.51 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.75 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 0.0255 6.47 1000
Water 3.92 4.32e+003 1000
Soil 81.5 8.64e+003 1000
Sediment 14.5 3.89e+004 0
Persistence Time: 6.84e+003 hr