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CAS Number: 1616-93-9
SMILES : C(C(CC1)(C)C)C(C1(CC2)C)C(=CCC3C(CCC4OC(=O)C)(C5C4(C)C)C)C2(C)C3(CC5)
C
CHEM : OLEAN-12-EN-3-OL, ACETATE, (3.BETA.)-
MOL FOR: C32 H52 O2
MOL WT : 468.77
------------------------------ 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) = 10.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-007 (Modified Grain method)
Subcooled liquid VP: 2.19E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.92E-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): 2.219e-006
log Kow used: 10.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00011971 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-002 atm-m3/mole (1.14E+003 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: 9.701E-004 atm-m3/mole (9.829E+001 Pa-m3/mole)
VP: 3.49E-009 mm Hg (source: MPBPVP)
WS: 2.22E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.20 (KowWin est)
Log Kaw used: -0.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4050
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0307 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4797 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3239
Biowin6 (MITI Non-Linear Model): 0.0160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8295
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): 2.92E-005 Pa (2.19E-007 mm Hg)
Log Koa (Koawin est ): 10.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.103
Octanol/air (Koa) model: 0.00849
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.788
Mackay model : 0.892
Octanol/air (Koa) model: 0.405
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.9979 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.097 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.84 (Junge-Pankow, Mackay avg)
0.405 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.695E+007 L/kg (MCI method)
Log Koc: 7.431 (MCI method)
Koc : 3.173E+006 L/kg (Kow method)
Log Koc: 6.501 (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 = 2.558 (BCF = 361.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6718 days (HL = 469.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.463 (BCF = 29.03)
Log BAF Arnot-Gobas method (upper trophic) = 5.070 (BAF = 1.176e+005)
log Kow used: 10.20 (estimated)
Volatilization from Water:
Henry LC: 0.0112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.323 hours
Half-Life from Model Lake : 206.9 hours (8.62 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 0.011 1.38 1000
Water 4.5 4.32e+003 1000
Soil 76.6 8.64e+003 1000
Sediment 18.9 3.89e+004 0
Persistence Time: 5.64e+003 hr