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CAS Num: 007695-91-2
SMILES : O=C(Oc(c(c(c(OC(CC1)(CCCC(CCCC(CCCC(C)C)C)C)C)c12)C)C)c2C)C
CHEM : 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trime
thyltridecyl)-, acetate
MOL FOR: C31 H52 O3
MOL WT : 472.76
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 12.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 493.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.03E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.37E-006 (Modified Grain method)
MP (exp database): -27.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.653e-008
log Kow used: 12.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7276e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.11E-004 atm-m3/mole (4.17E+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: 6.863E-001 atm-m3/mole (6.953E+004 Pa-m3/mole)
VP: 4.03E-008 mm Hg (source: MPBPVP)
WS: 3.65E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.26 (KowWin est)
Log Kaw used: -1.775 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8633
Biowin2 (Non-Linear Model) : 0.9612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7250 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0442 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2959
Biowin6 (MITI Non-Linear Model): 0.0964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2465
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): 5.37E-006 Pa (4.03E-008 mm Hg)
Log Koa (Koawin est ): 14.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.558
Octanol/air (Koa) model: 26.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.953
Mackay model : 0.978
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.1146 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.672 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.965 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.484E+006 L/kg (MCI method)
Log Koc: 6.929 (MCI method)
Koc : 4.975E+007 L/kg (Kow method)
Log Koc: 7.697 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.460E-001 L/mol-sec
Kb Half-Life at pH 8: 32.612 days
Kb Half-Life at pH 7: 326.124 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.549 (BCF = 35.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2839 days (HL = 19.23 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9133)
Log BAF Arnot-Gobas method (upper trophic) = 0.975 (BAF = 9.443)
log Kow used: 12.26 (estimated)
Volatilization from Water:
Henry LC: 0.000411 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.316 hours
Half-Life from Model Lake : 240.3 hours (10.01 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 0.0139 1.34 1000
Water 6.4 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0774 3.89e+004 0
Persistence Time: 4.5e+003 hr