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CAS Number: 473-98-3
SMILES : OC(CCC1(C)C(CCC2C(C(C3)C(=C)C)C4(C3)CO)C5(C2(CC4)C)C)C(C)(C)C1CC5
CHEM : LUP-20(29)-ENE-3,28-DIOL, (3.BETA.)-
MOL FOR: C30 H50 O2
MOL WT : 442.73
------------------------------ 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) = 8.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.12E-011 (Modified Grain method)
MP (exp database): 250 deg C
Subcooled liquid VP: 8.63E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001726
log Kow used: 8.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032573 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.34E-006 atm-m3/mole (5.41E-001 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: 1.043E-009 atm-m3/mole (1.057E-004 Pa-m3/mole)
VP: 3.09E-013 mm Hg (source: MPBPVP)
WS: 0.000173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.18 (KowWin est)
Log Kaw used: -3.661 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0654
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4801 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7007 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3916
Biowin6 (MITI Non-Linear Model): 0.0169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1315
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): 1.15E-008 Pa (8.63E-011 mm Hg)
Log Koa (Koawin est ): 11.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 261
Octanol/air (Koa) model: 0.17
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0781 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.350 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):
1 (Junge-Pankow, Mackay avg)
0.932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.212E+005 L/kg (MCI method)
Log Koc: 5.717 (MCI method)
Koc : 4.235E+004 L/kg (Kow method)
Log Koc: 4.627 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.548 (BCF = 3531 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4662 days (HL = 292.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.204 (BCF = 1598)
Log BAF Arnot-Gobas method (upper trophic) = 6.676 (BAF = 4.738e+006)
log Kow used: 8.18 (estimated)
Volatilization from Water:
Henry LC: 5.34E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 232.8 hours (9.702 days)
Half-Life from Model Lake : 2717 hours (113.2 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.016 2.42 1000
Water 3.65 4.32e+003 1000
Soil 70 8.64e+003 1000
Sediment 26.3 3.89e+004 0
Persistence Time: 6.42e+003 hr