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CAS Number: 142698-60-0
SMILES : CC(C)CC(c1c(c(c(c(c1O)C(=O))O)C(=O))O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
CHEM :
MOL FOR: C28 H40 O6
MOL WT : 472.63
------------------------------ 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) = 9.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 601.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.51E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.68E-014 (Modified Grain method)
Subcooled liquid VP: 1.3E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.74E-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): 6.688e-005
log Kow used: 9.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.090662 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Poly)
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.67E-014 atm-m3/mole (5.74E-009 Pa-m3/mole)
Group Method: 1.51E-023 atm-m3/mole (1.53E-018 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: 3.264E-012 atm-m3/mole (3.307E-007 Pa-m3/mole)
VP: 3.51E-016 mm Hg (source: MPBPVP)
WS: 6.69E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.71 (KowWin est)
Log Kaw used: -11.635 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9421
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6573 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1494 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6445
Biowin6 (MITI Non-Linear Model): 0.1380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7002
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): 1.73E-011 Pa (1.3E-013 mm Hg)
Log Koa (Koawin est ): 21.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E+005
Octanol/air (Koa) model: 5.43E+008
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 = 254.1019 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.505 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 9660 L/kg (MCI method)
Log Koc: 3.985 (MCI method)
Koc : 8.444E+005 L/kg (Kow method)
Log Koc: 5.927 (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 = 2.795 (BCF = 623.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0896 days (HL = 1.229 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.135 (BCF = 1.366)
Log BAF Arnot-Gobas method (upper trophic) = 0.458 (BAF = 2.87)
log Kow used: 9.71 (estimated)
Volatilization from Water:
Henry LC: 5.67E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.245E+010 hours (9.354E+008 days)
Half-Life from Model Lake : 2.449E+011 hours (1.02E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.01 1.01 1000
Water 6.42 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0282 3.89e+004 0
Persistence Time: 4.56e+003 hr