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CAS Number: 66575-29-9
SMILES : CC(=O)OC1C(C2C(C(CCC2(C)C)O)(C3(C1(OC(CC3(=O))(C)C=C)C)O)C)O
CHEM :
MOL FOR: C22 H34 O7
MOL WT : 410.51
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-011 (Modified Grain method)
Subcooled liquid VP: 1.37E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.83E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 72.38
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3264.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ethers
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E-012 atm-m3/mole (1.73E-007 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: 9.776E-016 atm-m3/mole (9.906E-011 Pa-m3/mole)
VP: 1.31E-013 mm Hg (source: MPBPVP)
WS: 72.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -10.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2164
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6604 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9442 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7442
Biowin6 (MITI Non-Linear Model): 0.1473
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9471
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): 1.83E-009 Pa (1.37E-011 mm Hg)
Log Koa (Koawin est ): 11.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E+003
Octanol/air (Koa) model: 0.237
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.95
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.0118 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.807 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.95 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.47 L/kg (MCI method)
Log Koc: 1.498 (MCI method)
Koc : 14.25 L/kg (Kow method)
Log Koc: 1.154 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.873 (BCF = 7.468 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8530 days (HL = 0.01403 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.432 (BCF = 2.702)
Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.702)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 1.71E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.937E+008 hours (2.89E+007 days)
Half-Life from Model Lake : 7.568E+009 hours (3.153E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.0749 3.53 1000
Water 30.7 4.32e+003 1000
Soil 69.2 8.64e+003 1000
Sediment 0.109 3.89e+004 0
Persistence Time: 1.77e+003 hr