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CAS Number: 9002-96-4
SMILES : Cc1c2c(c(c(c1C)OC(=O)CCC(=O)OCCO)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
CHEM : tocophersolan
MOL FOR: C35 H58 O6
MOL WT : 574.85
------------------------------ 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) = 11.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 253.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.2E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-013 (Modified Grain method)
Subcooled liquid VP: 2.5E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.33E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.655e-007
log Kow used: 11.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7485e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.31E-011 atm-m3/mole (6.39E-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: 3.748E-009 atm-m3/mole (3.797E-004 Pa-m3/mole)
VP: 8.2E-016 mm Hg (source: MPBPVP)
WS: 1.65E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.31 (KowWin est)
Log Kaw used: -8.588 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1476
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7996 (months )
Biowin4 (Primary Survey Model) : 3.2553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6943
Biowin6 (MITI Non-Linear Model): 0.4909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7583
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): 3.33E-011 Pa (2.5E-013 mm Hg)
Log Koa (Koawin est ): 19.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E+004
Octanol/air (Koa) model: 1.94E+007
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 = 197.7837 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.649 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.267E+006 L/kg (MCI method)
Log Koc: 6.103 (MCI method)
Koc : 4.946E+006 L/kg (Kow method)
Log Koc: 6.694 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.355E-001 L/mol-sec
Kb Half-Life at pH 8: 59.188 days
Kb Half-Life at pH 7: 1.620 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.158 (BCF = 14.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2379 days (HL = 0.5783 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8986)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9027)
log Kow used: 11.31 (estimated)
Volatilization from Water:
Henry LC: 6.31E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.225E+007 hours (9.269E+005 days)
Half-Life from Model Lake : 2.427E+008 hours (1.011E+007 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 0.0346 1.3 1000
Water 13.5 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 0.134 1.3e+004 0
Persistence Time: 1.68e+003 hr