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CAS Number: 341971-45-7
SMILES : CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C
CHEM :
MOL FOR: C30 H46 O5
MOL WT : 486.70
------------------------------ 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) = 5.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.49E-015 (Modified Grain method)
Subcooled liquid VP: 4.54E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.05E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06249
log Kow used: 5.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.881 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-012 atm-m3/mole (1.15E-007 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: 1.148E-016 atm-m3/mole (1.163E-011 Pa-m3/mole)
VP: 1.12E-017 mm Hg (source: MPBPVP)
WS: 0.0625 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.32 (KowWin est)
Log Kaw used: -10.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.652
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1451
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9075 (months )
Biowin4 (Primary Survey Model) : 3.1523 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5694
Biowin6 (MITI Non-Linear Model): 0.0252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5658
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): 6.05E-013 Pa (4.54E-015 mm Hg)
Log Koa (Koawin est ): 15.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E+006
Octanol/air (Koa) model: 1.1E+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 = 187.9598 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.683 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 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 : 6.28E+004 L/kg (MCI method)
Log Koc: 4.798 (MCI method)
Koc : 188.6 L/kg (Kow method)
Log Koc: 2.275 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4543 days (HL = 28.47 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.782 (BCF = 6060)
Log BAF Arnot-Gobas method (upper trophic) = 4.450 (BAF = 2.819e+004)
log Kow used: 5.32 (estimated)
Volatilization from Water:
Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.133E+009 hours (4.721E+007 days)
Half-Life from Model Lake : 1.236E+010 hours (5.15E+008 days)
Removal In Wastewater Treatment:
Total removal: 85.54 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.82 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 0.0178 0.957 1000
Water 7.52 1.44e+003 1000
Soil 58.4 2.88e+003 1000
Sediment 34.1 1.3e+004 0
Persistence Time: 2.45e+003 hr