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CAS Number: 135247-96-0
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C(=O))O)C)O)O
CHEM :
MOL FOR: C23 H28 O7
MOL WT : 416.48
------------------------------ 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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.97E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.29E-013 (Modified Grain method)
Subcooled liquid VP: 1.34E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.79E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.65
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Aldehydes
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-018 atm-m3/mole (1.23E-013 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: 1.764E-016 atm-m3/mole (1.788E-011 Pa-m3/mole)
VP: 6.97E-015 mm Hg (source: MPBPVP)
WS: 21.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -16.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5587
Biowin2 (Non-Linear Model) : 0.9793
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6308 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0696 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7766
Biowin6 (MITI Non-Linear Model): 0.3430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2010
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): 1.79E-010 Pa (1.34E-012 mm Hg)
Log Koa (Koawin est ): 19.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E+004
Octanol/air (Koa) model: 5.97E+006
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 = 262.9160 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.291 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec
Half-Life = 40.929 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 : 111.7 L/kg (MCI method)
Log Koc: 2.048 (MCI method)
Koc : 69.93 L/kg (Kow method)
Log Koc: 1.845 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.230E-003 L/mol-sec
Kb Half-Life at pH 8: 3.525 years
Kb Half-Life at pH 7: 35.253 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.698 (BCF = 49.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3207 days (HL = 0.004779 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.788 (BCF = 6.142)
Log BAF Arnot-Gobas method (upper trophic) = 0.788 (BAF = 6.142)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 1.21E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.875E+014 hours (4.114E+013 days)
Half-Life from Model Lake : 1.077E+016 hours (4.489E+014 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 3.85e-006 0.975 1000
Water 13.3 4.32e+003 1000
Soil 86.5 8.64e+003 1000
Sediment 0.106 3.89e+004 0
Persistence Time: 4.46e+003 hr