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CAS Number: 218916-52-0
SMILES : CC1CC2(C(C1OC(=O)c3ccccc3)C(C(=C)CCC4C(C4(C)C)C=C(C2(=O))C)OC(=O)C)OC
(=O)C
CHEM :
MOL FOR: C31 H38 O7
MOL WT : 522.64
------------------------------ 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) = 7.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.94E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.25E-010 (Modified Grain method)
Subcooled liquid VP: 1.3E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.73E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002464
log Kow used: 7.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00077969 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.83E-012 atm-m3/mole (4.90E-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: 1.937E-008 atm-m3/mole (1.963E-003 Pa-m3/mole)
VP: 6.94E-012 mm Hg (source: MPBPVP)
WS: 0.000246 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.40 (KowWin est)
Log Kaw used: -9.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7883
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0401 (months )
Biowin4 (Primary Survey Model) : 3.4564 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6374
Biowin6 (MITI Non-Linear Model): 0.0543
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7890
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-007 Pa (1.3E-009 mm Hg)
Log Koa (Koawin est ): 17.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.3
Octanol/air (Koa) model: 3.13E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.9200 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.845 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):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.416E+006 L/kg (MCI method)
Log Koc: 6.151 (MCI method)
Koc : 1.21E+005 L/kg (Kow method)
Log Koc: 5.083 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.161E-001 L/mol-sec
Kb Half-Life at pH 8: 37.116 days
Kb Half-Life at pH 7: 1.016 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.929 (BCF = 8494 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5820 days (HL = 0.2618 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.266 (BCF = 18.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.289 (BAF = 19.46)
log Kow used: 7.40 (estimated)
Volatilization from Water:
Henry LC: 4.83E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.771E+008 hours (1.155E+007 days)
Half-Life from Model Lake : 3.023E+009 hours (1.26E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.00622 1.11 1000
Water 2.19 1.44e+003 1000
Soil 41.1 2.88e+003 1000
Sediment 56.7 1.3e+004 0
Persistence Time: 4.7e+003 hr