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CAS Number: 52591-03-4
SMILES : CC12CCCC(C1CC(C3(C2CCC(O3)(C)C(CO)O)C)O)(C)C
CHEM : borjatriol
MOL FOR: C20 H36 O4
MOL WT : 340.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.34E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-009 (Modified Grain method)
Subcooled liquid VP: 1.97E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.62E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 24.78
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2031.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-011 atm-m3/mole (7.56E-006 Pa-m3/mole)
Group Method: 3.46E-018 atm-m3/mole (3.50E-013 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.847E-013 atm-m3/mole (7.951E-008 Pa-m3/mole)
VP: 4.34E-011 mm Hg (source: MPBPVP)
WS: 24.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -8.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0215
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0695 (months )
Biowin4 (Primary Survey Model) : 3.1213 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6110
Biowin6 (MITI Non-Linear Model): 0.2066
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4992
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): 2.63E-007 Pa (1.97E-009 mm Hg)
Log Koa (Koawin est ): 11.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.4
Octanol/air (Koa) model: 0.0597
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.827
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.3254 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.437 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.827 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 666.6 L/kg (MCI method)
Log Koc: 2.824 (MCI method)
Koc : 39.73 L/kg (Kow method)
Log Koc: 1.599 (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 v3.00):
Log BCF from regression-based method = 1.564 (BCF = 36.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6069 days (HL = 0.2473 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.643 (BCF = 43.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.643 (BAF = 43.97)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 7.46E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.448E+007 hours (6.034E+005 days)
Half-Life from Model Lake : 1.58E+008 hours (6.583E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.73 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.61 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 0.0526 2.87 1000
Water 13.2 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 0.553 1.3e+004 0
Persistence Time: 1.87e+003 hr