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CAS Number: 1721-69-3
SMILES : O=C(OC(C(C)(C)C(CCC1(C(CCC2(C3)COC(=O)C)(C)C4C2C(C3)C(=C)C)C)C5(C)C1C
C4)CC5)C
CHEM : Betulin diacetate
MOL FOR: C34 H54 O4
MOL WT : 526.81
------------------------------ 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) = 9.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.58E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.44E-008 (Modified Grain method)
Subcooled liquid VP: 3.92E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.23E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.139e-006
log Kow used: 9.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.8496e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-005 atm-m3/mole (2.29E+000 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: 1.808E-004 atm-m3/mole (1.832E+001 Pa-m3/mole)
VP: 5.58E-010 mm Hg (source: MPBPVP)
WS: 2.14E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.78 (KowWin est)
Log Kaw used: -3.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0745
Biowin2 (Non-Linear Model) : 0.0072
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2548 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7784 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5075
Biowin6 (MITI Non-Linear Model): 0.0275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2124
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): 5.23E-006 Pa (3.92E-008 mm Hg)
Log Koa (Koawin est ): 12.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.574
Octanol/air (Koa) model: 1.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.954
Mackay model : 0.979
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.1231 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.473 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):
0.966 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.557E+007 L/kg (MCI method)
Log Koc: 7.192 (MCI method)
Koc : 1.598E+006 L/kg (Kow method)
Log Koc: 6.204 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.010E-002 L/mol-sec
Kb Half-Life at pH 8: 114.430 days
Kb Half-Life at pH 7: 3.133 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.762 (BCF = 577.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8360 days (HL = 68.55 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.308 (BCF = 20.31)
Log BAF Arnot-Gobas method (upper trophic) = 4.533 (BAF = 3.411e+004)
log Kow used: 9.78 (estimated)
Volatilization from Water:
Henry LC: 2.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 61.8 hours (2.575 days)
Half-Life from Model Lake : 866.7 hours (36.11 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 0.0175 2.61 1000
Water 3.87 4.32e+003 1000
Soil 72.1 8.64e+003 1000
Sediment 24 3.89e+004 0
Persistence Time: 6.25e+003 hr