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CAS Number: 113807-34-4
SMILES : CC1C2CCC(C3=C(C2OC1(=O))C4(CC3C5(C4)C6CCC(C7=CC(C(C7C6OC5(=O))(C)O)O)
(C)O)C)(C)O
CHEM :
MOL FOR: C30 H40 O8
MOL WT : 528.65
------------------------------ 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) = 0.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 700.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 306.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.9E-019 (Modified Grain method)
Subcooled liquid VP: 3.06E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.08E-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): 222.4
log Kow used: 0.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 853.45 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-015 atm-m3/mole (3.71E-010 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: 6.818E-024 atm-m3/mole (6.909E-019 Pa-m3/mole)
VP: 2.18E-021 mm Hg (source: MPBPVP)
WS: 222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.38 (KowWin est)
Log Kaw used: -12.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0833
Biowin2 (Non-Linear Model) : 0.0211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4107 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9052 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5523
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2345
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): 4.08E-016 Pa (3.06E-018 mm Hg)
Log Koa (Koawin est ): 13.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35E+009
Octanol/air (Koa) model: 3.93
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 246.4472 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.521 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.346E+004 L/kg (MCI method)
Log Koc: 4.525 (MCI method)
Koc : 1.518 L/kg (Kow method)
Log Koc: 0.181 (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) = -1.0426 days (HL = 0.09066 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.093)
Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.093)
log Kow used: 0.38 (estimated)
Volatilization from Water:
Henry LC: 3.67E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.668E+011 hours (1.528E+010 days)
Half-Life from Model Lake : 4.001E+012 hours (1.667E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.0056 0.668 1000
Water 4.64 4.32e+003 1000
Soil 76.8 8.64e+003 1000
Sediment 18.6 3.89e+004 0
Persistence Time: 5.52e+003 hr