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CAS Number: 144071-55-6
SMILES : CC(C1CCC2C1(CCC3C2COC(=O)C4C3(CCC(C4)O)C)C)C(C(C(C)C(C)C)O)O
CHEM :
MOL FOR: C28 H48 O5
MOL WT : 464.69
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 568.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.07E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.43E-014 (Modified Grain method)
Subcooled liquid VP: 9.83E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4006
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.86E-010 atm-m3/mole (3.91E-005 Pa-m3/mole)
Group Method: 6.14E-018 atm-m3/mole (6.23E-013 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.212E-016 atm-m3/mole (6.294E-011 Pa-m3/mole)
VP: 4.07E-016 mm Hg (source: MPBPVP)
WS: 0.401 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -7.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.872
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8088
Biowin2 (Non-Linear Model) : 0.5979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3681 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4877 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2737
Biowin6 (MITI Non-Linear Model): 0.0198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2923
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): 1.31E-011 Pa (9.83E-014 mm Hg)
Log Koa (Koawin est ): 11.872
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E+005
Octanol/air (Koa) model: 0.183
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.936
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.9607 E-12 cm3/molecule-sec
Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.007 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.936 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.034E+004 L/kg (MCI method)
Log Koc: 4.702 (MCI method)
Koc : 194 L/kg (Kow method)
Log Koc: 2.288 (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 = 2.354 (BCF = 225.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7964 days (HL = 0.1598 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.813 (BCF = 64.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.813 (BAF = 64.98)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 3.86E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.27E+006 hours (1.362E+005 days)
Half-Life from Model Lake : 3.567E+007 hours (1.486E+006 days)
Removal In Wastewater Treatment:
Total removal: 33.36 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.01 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 0.0981 4.01 1000
Water 10.3 900 1000
Soil 61 1.8e+003 1000
Sediment 28.6 8.1e+003 0
Persistence Time: 1.6e+003 hr