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CAS Number: 129251-06-5
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C(=O)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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 564.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.13E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-012 (Modified Grain method)
Subcooled liquid VP: 1.86E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.48E-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): 12.26
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.684 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Alcohols-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-019 atm-m3/mole (2.72E-014 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: 3.634E-016 atm-m3/mole (3.682E-011 Pa-m3/mole)
VP: 8.13E-015 mm Hg (source: MPBPVP)
WS: 12.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -16.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5306
Biowin2 (Non-Linear Model) : 0.2773
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1852 (months )
Biowin4 (Primary Survey Model) : 3.4119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4912
Biowin6 (MITI Non-Linear Model): 0.0580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7631
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): 2.48E-010 Pa (1.86E-012 mm Hg)
Log Koa (Koawin est ): 21.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.21E+004
Octanol/air (Koa) model: 6.03E+008
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 = 242.4483 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.529 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
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 : 2290 L/kg (MCI method)
Log Koc: 3.360 (MCI method)
Koc : 290.2 L/kg (Kow method)
Log Koc: 2.463 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4613 days (HL = 0.03457 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.189 (BAF = 15.47)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 2.68E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.458E+015 hours (1.858E+014 days)
Half-Life from Model Lake : 4.864E+016 hours (2.027E+015 days)
Removal In Wastewater Treatment:
Total removal: 52.30 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.80 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 9.85e-007 1.01 1000
Water 8.82 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 1.41 1.3e+004 0
Persistence Time: 2.88e+003 hr