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CAS Number: 7421-40-1
SMILES : C12C3=COC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC1(C)CCC(C)C
2
CHEM :
MOL FOR: C32 H50 O5
MOL WT : 514.75
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.07E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.76E-010 (Modified Grain method)
Subcooled liquid VP: 1.03E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.38E-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): 0.0003503
log Kow used: 7.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.03329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.73E-009 atm-m3/mole (3.78E-004 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: 9.803E-009 atm-m3/mole (9.933E-004 Pa-m3/mole)
VP: 5.07E-012 mm Hg (source: MPBPVP)
WS: 0.00035 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.74 (KowWin est)
Log Kaw used: -6.817 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5177
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4972 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9427 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3929
Biowin6 (MITI Non-Linear Model): 0.0126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1951
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): 1.37E-007 Pa (1.03E-009 mm Hg)
Log Koa (Koawin est ): 14.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.8
Octanol/air (Koa) model: 88.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.6760 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.799 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 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 : 5.729E+005 L/kg (MCI method)
Log Koc: 5.758 (MCI method)
Koc : 1.909E+004 L/kg (Kow method)
Log Koc: 4.281 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.201E-002 L/mol-sec
Kb Half-Life at pH 8: 0.998 years
Kb Half-Life at pH 7: 9.977 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9292 days (HL = 84.95 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.250 (BCF = 1779)
Log BAF Arnot-Gobas method (upper trophic) = 6.332 (BAF = 2.149e+006)
log Kow used: 7.74 (estimated)
Volatilization from Water:
Henry LC: 3.73E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.561E+005 hours (1.484E+004 days)
Half-Life from Model Lake : 3.885E+006 hours (1.619E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.00712 1.2 1000
Water 2.5 4.32e+003 1000
Soil 57.2 8.64e+003 1000
Sediment 40.3 3.89e+004 0
Persistence Time: 7.58e+003 hr