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CAS Number: 120824-03-5
SMILES : CC1=C(C(=O)OC(C1)C(C)C2=CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)
OC(=O)C)C
CHEM :
MOL FOR: C30 H38 O8
MOL WT : 526.63
------------------------------ 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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 641.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 278.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 3.13E-016 (Modified Grain method)
Subcooled liquid VP: 1.49E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-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): 5.448
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67.461 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Methacrylates
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-019 atm-m3/mole (2.11E-014 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: 2.989E-019 atm-m3/mole (3.029E-014 Pa-m3/mole)
VP: 2.35E-018 mm Hg (source: MPBPVP)
WS: 5.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -17.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0723
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5961 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0296 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5076
Biowin6 (MITI Non-Linear Model): 0.0150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7807
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): 1.99E-013 Pa (1.49E-015 mm Hg)
Log Koa (Koawin est ): 19.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E+007
Octanol/air (Koa) model: 5.5E+006
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 = 227.7327 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.564 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.590622 E-17 cm3/molecule-sec
Half-Life = 0.020 Days (at 7E11 mol/cm3)
Half-Life = 29.161 Min
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 : 408.7 L/kg (MCI method)
Log Koc: 2.611 (MCI method)
Koc : 21.73 L/kg (Kow method)
Log Koc: 1.337 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 6.897E-003 L/mol-sec
Ka Half-Life at pH 7: 31.846 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.172 (BCF = 14.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6193 days (HL = 0.02403 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.775 (BCF = 5.961)
Log BAF Arnot-Gobas method (upper trophic) = 0.775 (BAF = 5.961)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 2.08E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.46E+015 hours (2.691E+014 days)
Half-Life from Model Lake : 7.047E+016 hours (2.936E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.51 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 0.000463 0.34 1000
Water 7.17 4.32e+003 1000
Soil 92.6 8.64e+003 1000
Sediment 0.201 3.89e+004 0
Persistence Time: 5.98e+003 hr