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CAS Number: 129741-56-6
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2C(=CC4(C3CC(C4)(C)C)O)C(=O))C)O)OC
CHEM :
MOL FOR: C24 H30 O6
MOL WT : 414.50
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.82E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.09E-011 (Modified Grain method)
Subcooled liquid VP: 7.89E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-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): 2.77
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1491 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Alcohols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-014 atm-m3/mole (1.91E-009 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: 1.343E-013 atm-m3/mole (1.361E-008 Pa-m3/mole)
VP: 6.82E-013 mm Hg (source: MPBPVP)
WS: 2.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -12.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7596
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7328 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2633 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8587
Biowin6 (MITI Non-Linear Model): 0.4335
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8096
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): 1.05E-008 Pa (7.89E-011 mm Hg)
Log Koa (Koawin est ): 16.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 285
Octanol/air (Koa) model: 1.71E+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 = 261.5401 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.445 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
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 : 741.6 L/kg (MCI method)
Log Koc: 2.870 (MCI method)
Koc : 1142 L/kg (Kow method)
Log Koc: 3.058 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.107E-002 L/mol-sec
Kb Half-Life at pH 8: 195.336 days
Kb Half-Life at pH 7: 5.348 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.791 (BCF = 618 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8469 days (HL = 0.1423 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.780 (BCF = 60.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.780 (BAF = 60.25)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.307E+010 hours (2.628E+009 days)
Half-Life from Model Lake : 6.88E+011 hours (2.867E+010 days)
Removal In Wastewater Treatment:
Total removal: 67.35 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 66.74 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 0.000554 0.975 1000
Water 5.68 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 0.315 3.89e+004 0
Persistence Time: 6.88e+003 hr