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CAS Number: 1477-44-7
SMILES : OC(C(C)(C)C(CCC1(C)C(CCC2(CC3)C)(C=4C2CC3(C(=O)OC)C)C)C5(C)C1C(=O)C4)
CC5
CHEM : Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, methyl ester, (3.beta.,20
.beta.)- (9CI)
MOL FOR: C31 H48 O4
MOL WT : 484.73
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.14E-011 (Modified Grain method)
Subcooled liquid VP: 3.21E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.27E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0005535
log Kow used: 7.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0085902 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.30E-011 atm-m3/mole (6.38E-006 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: 2.708E-010 atm-m3/mole (2.744E-005 Pa-m3/mole)
VP: 2.35E-013 mm Hg (source: MPBPVP)
WS: 0.000553 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.87 (KowWin est)
Log Kaw used: -8.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2471
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1330 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5639 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5352
Biowin6 (MITI Non-Linear Model): 0.0476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8890
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): 4.28E-009 Pa (3.21E-011 mm Hg)
Log Koa (Koawin est ): 16.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 701
Octanol/air (Koa) model: 7.06E+003
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 = 111.4750 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.151 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 1.174E+005 L/kg (MCI method)
Log Koc: 5.070 (MCI method)
Koc : 9.926E+004 L/kg (Kow method)
Log Koc: 4.997 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.698 (BCF = 4994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3323 days (HL = 21.49 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.683 (BCF = 481.8)
Log BAF Arnot-Gobas method (upper trophic) = 5.186 (BAF = 1.535e+005)
log Kow used: 7.87 (estimated)
Volatilization from Water:
Henry LC: 6.3E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.046E+007 hours (8.525E+005 days)
Half-Life from Model Lake : 2.232E+008 hours (9.3E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.0153 1.96 1000
Water 4.78 4.32e+003 1000
Soil 80.4 8.64e+003 1000
Sediment 14.8 3.89e+004 0
Persistence Time: 5.52e+003 hr