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CAS Number: 62203-47-8
SMILES : CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O
CHEM :
MOL FOR: C22 H34 O8
MOL WT : 426.51
------------------------------ 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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 507.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-011 (Modified Grain method)
Subcooled liquid VP: 1.13E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.51E-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): 8.609
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3982e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-017 atm-m3/mole (4.68E-012 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: 6.845E-015 atm-m3/mole (6.935E-010 Pa-m3/mole)
VP: 1.05E-013 mm Hg (source: MPBPVP)
WS: 8.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -14.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.514
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1001
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6912 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2241 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3850
Biowin6 (MITI Non-Linear Model): 0.0279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9676
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): 1.51E-009 Pa (1.13E-011 mm Hg)
Log Koa (Koawin est ): 17.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E+003
Octanol/air (Koa) model: 8.02E+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 = 43.6794 E-12 cm3/molecule-sec
Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.938 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 678.3 L/kg (MCI method)
Log Koc: 2.831 (MCI method)
Koc : 30.85 L/kg (Kow method)
Log Koc: 1.489 (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 = 1.510 (BCF = 32.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7432 days (HL = 0.01806 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.842 (BCF = 6.946)
Log BAF Arnot-Gobas method (upper trophic) = 0.842 (BAF = 6.946)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 4.62E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.617E+013 hours (1.09E+012 days)
Half-Life from Model Lake : 2.855E+014 hours (1.19E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.25 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 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 9.9e-006 5.88 1000
Water 5.7 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 0.285 3.89e+004 0
Persistence Time: 7.06e+003 hr