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CAS Number: 1617-68-1
SMILES : C=C(C(CC1)C(C1(CC2)C)C(CCC3C(CCC4OC(=O)C)(C5C4(C)C)C)C2(C)C3(CC5)C)C
CHEM : LUP-20(29)-EN-3-OL, ACETATE, (3.BETA.)-
MOL FOR: C32 H52 O2
MOL WT : 468.77
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 10.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.26E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.69E-007 (Modified Grain method)
Subcooled liquid VP: 2.58E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.041e-006
log Kow used: 10.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3889e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.51E-003 atm-m3/mole (9.64E+002 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: 1.287E-003 atm-m3/mole (1.304E+002 Pa-m3/mole)
VP: 4.26E-009 mm Hg (source: MPBPVP)
WS: 2.04E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.24 (KowWin est)
Log Kaw used: -0.410 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.650
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2211
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2429 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6332 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2870
Biowin6 (MITI Non-Linear Model): 0.0085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4103
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): 3.44E-005 Pa (2.58E-007 mm Hg)
Log Koa (Koawin est ): 10.650
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0872
Octanol/air (Koa) model: 0.011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.759
Mackay model : 0.875
Octanol/air (Koa) model: 0.467
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.4101 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.503 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.817 (Junge-Pankow, Mackay avg)
0.467 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.092E+007 L/kg (MCI method)
Log Koc: 7.490 (MCI method)
Koc : 3.339E+006 L/kg (Kow method)
Log Koc: 6.524 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.537 (BCF = 344.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8623 days (HL = 728.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.499 (BCF = 31.57)
Log BAF Arnot-Gobas method (upper trophic) = 5.137 (BAF = 1.371e+005)
log Kow used: 10.24 (estimated)
Volatilization from Water:
Henry LC: 0.00951 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.343 hours
Half-Life from Model Lake : 207.1 hours (8.629 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0194 2.66 1000
Water 4.35 4.32e+003 1000
Soil 76.6 8.64e+003 1000
Sediment 19 3.89e+004 0
Persistence Time: 5.82e+003 hr