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CAS Number: 23838-13-3
SMILES : CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)
O
CHEM :
MOL FOR: C29 H44 O9
MOL WT : 536.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.76
Log Kow (Exper. database match) = 0.15
Exper. Ref: HANSCH,C & LEO,AJ (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 704.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 308.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-019 (Modified Grain method)
Subcooled liquid VP: 2.21E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 309.5
log Kow used: 0.15 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0146e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-018 atm-m3/mole (3.67E-013 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: 3.400E-024 atm-m3/mole (3.445E-019 Pa-m3/mole)
VP: 1.49E-021 mm Hg (source: MPBPVP)
WS: 310 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.15 (exp database)
Log Kaw used: -15.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.980
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2880
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7675 (months )
Biowin4 (Primary Survey Model) : 3.0575 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5891
Biowin6 (MITI Non-Linear Model): 0.0169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6564
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): 2.95E-016 Pa (2.21E-018 mm Hg)
Log Koa (Koawin est ): 15.980
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+010
Octanol/air (Koa) model: 2.34E+003
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 = 135.7142 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.946 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 1.936E+004 L/kg (MCI method)
Log Koc: 4.287 (MCI method)
Koc : 0.8677 L/kg (Kow method)
Log Koc: -0.062 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -2.4169 days (HL = 0.003829 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9201)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9201)
log Kow used: 0.15 (expkow database)
Volatilization from Water:
Henry LC: 3.62E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.747E+014 hours (1.561E+013 days)
Half-Life from Model Lake : 4.087E+015 hours (1.703E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0285 1.25 1000
Water 10.7 1.44e+003 1000
Soil 73.4 2.88e+003 1000
Sediment 15.8 1.3e+004 0
Persistence Time: 1.97e+003 hr