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CAS Number: 82105-51-9
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C)O)O
CHEM :
MOL FOR: C23 H30 O6
MOL WT : 402.49
------------------------------ 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) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 548.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.53E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27E-012 (Modified Grain method)
Subcooled liquid VP: 1.75E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-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): 1.092
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.884 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-015 atm-m3/mole (3.92E-010 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: 4.622E-015 atm-m3/mole (4.683E-010 Pa-m3/mole)
VP: 9.53E-015 mm Hg (source: MPBPVP)
WS: 1.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -12.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9660
Biowin2 (Non-Linear Model) : 0.9280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4589 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6619
Biowin6 (MITI Non-Linear Model): 0.1628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2111
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): 2.33E-010 Pa (1.75E-012 mm Hg)
Log Koa (Koawin est ): 17.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+004
Octanol/air (Koa) model: 7.78E+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 = 330.7128 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.286 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
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 : 3173 L/kg (MCI method)
Log Koc: 3.501 (MCI method)
Koc : 933.3 L/kg (Kow method)
Log Koc: 2.970 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.396E-004 L/mol-sec
Kb Half-Life at pH 8: 157.359 years
Kb Half-Life at pH 7: 1573.591 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.511 (BCF = 324.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6089 days (HL = 0.02461 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 3.87E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.035E+011 hours (1.265E+010 days)
Half-Life from Model Lake : 3.311E+012 hours (1.38E+011 days)
Removal In Wastewater Treatment:
Total removal: 65.98 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.39 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 0.00869 0.329 1000
Water 14.8 900 1000
Soil 82.5 1.8e+003 1000
Sediment 2.69 8.1e+003 0
Persistence Time: 1.3e+003 hr