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CAS Number: 135247-97-1
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2C(=CC4C3CC(C4)(C)C)C(=O))C)O)O
CHEM :
MOL FOR: C23 H28 O5
MOL WT : 384.48
------------------------------ 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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.6E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-009 (Modified Grain method)
Subcooled liquid VP: 8E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2063
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5505 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Aldehydes
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.08E-013 atm-m3/mole (9.20E-008 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: 2.109E-011 atm-m3/mole (2.137E-006 Pa-m3/mole)
VP: 8.6E-012 mm Hg (source: MPBPVP)
WS: 0.206 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -10.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.110
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9417
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1257 (months )
Biowin4 (Primary Survey Model) : 3.4226 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7614
Biowin6 (MITI Non-Linear Model): 0.3137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4536
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): 1.07E-007 Pa (8E-010 mm Hg)
Log Koa (Koawin est ): 16.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 28.1
Octanol/air (Koa) model: 3.16E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 255.8718 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.502 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.041E+004 L/kg (MCI method)
Log Koc: 4.310 (MCI method)
Koc : 1.276E+004 L/kg (Kow method)
Log Koc: 4.106 (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 = 3.412 (BCF = 2582 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8180 days (HL = 0.1521 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.776 (BCF = 59.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.777 (BAF = 59.79)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 9.08E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.264E+009 hours (5.268E+007 days)
Half-Life from Model Lake : 1.379E+010 hours (5.747E+008 days)
Removal In Wastewater Treatment:
Total removal: 90.17 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.41 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 0.00469 0.962 1000
Water 7.95 1.44e+003 1000
Soil 80 2.88e+003 1000
Sediment 12.1 1.3e+004 0
Persistence Time: 2.83e+003 hr