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CAS Number: 172617-99-1
SMILES : CC(C)CC(c1c(c(c(c(c1O)C(=O))O)C(=O))O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C
)C
CHEM :
MOL FOR: C28 H38 O7
MOL WT : 486.61
------------------------------ 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) = 8.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 630.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-014 (Modified Grain method)
Subcooled liquid VP: 7.25E-014 mm Hg (25 deg C, Mod-Grain method)
: 9.67E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004347
log Kow used: 8.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6228 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 : 5.12E-016 atm-m3/mole (5.19E-011 Pa-m3/mole)
Group Method: 4.99E-026 atm-m3/mole (5.06E-021 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: 1.959E-013 atm-m3/mole (1.985E-008 Pa-m3/mole)
VP: 1.33E-016 mm Hg (source: MPBPVP)
WS: 0.000435 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.06 (KowWin est)
Log Kaw used: -13.679 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.739
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1330
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7936 (months )
Biowin4 (Primary Survey Model) : 3.2382 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8177
Biowin6 (MITI Non-Linear Model): 0.3888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8972
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): 9.67E-012 Pa (7.25E-014 mm Hg)
Log Koa (Koawin est ): 21.739
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.1E+005
Octanol/air (Koa) model: 1.35E+009
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 = 252.3195 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.509 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 : 2016 L/kg (MCI method)
Log Koc: 3.304 (MCI method)
Koc : 6.554E+005 L/kg (Kow method)
Log Koc: 5.816 (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 = 3.605 (BCF = 4028 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3206 days (HL = 0.0478 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.228 (BCF = 1.691)
Log BAF Arnot-Gobas method (upper trophic) = 0.229 (BAF = 1.694)
log Kow used: 8.06 (estimated)
Volatilization from Water:
Henry LC: 5.12E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.523E+012 hours (1.051E+011 days)
Half-Life from Model Lake : 2.752E+013 hours (1.147E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.019 1.02 1000
Water 12.4 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 0.258 1.3e+004 0
Persistence Time: 1.9e+003 hr