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CAS Num: 004345-03-3
SMILES : O=C(Oc(c(c(c(OC(CC1)(CCCC(CCCC(CCCC(C)C)C)C)C)c12)C)C)c2C)CCC(=O)O
CHEM : Butanedioic acid, mono 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trim
ethyltridecyl)-2H-1-benzopyran-6-yl ester, 2R-
MOL FOR: C33 H54 O5
MOL WT : 530.80
------------------------------ 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) = 12.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 587.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 253.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.08E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.77E-011 (Modified Grain method)
Subcooled liquid VP: 1.57E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.35e-008
log Kow used: 12.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.308e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-009 atm-m3/mole (4.11E-004 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: 5.587E-006 atm-m3/mole (5.661E-001 Pa-m3/mole)
VP: 5.08E-013 mm Hg (source: MPBPVP)
WS: 6.35E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.00 (KowWin est)
Log Kaw used: -6.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.780
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9084
Biowin2 (Non-Linear Model) : 0.9538
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9614 (months )
Biowin4 (Primary Survey Model) : 3.3460 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4028
Biowin6 (MITI Non-Linear Model): 0.1257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9281
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): 2.09E-008 Pa (1.57E-010 mm Hg)
Log Koa (Koawin est ): 18.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 143
Octanol/air (Koa) model: 1.48E+006
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 = 192.8102 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.666 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 : 1.954E+006 L/kg (MCI method)
Log Koc: 6.291 (MCI method)
Koc : 6.076E+006 L/kg (Kow method)
Log Koc: 6.784 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.797E-001 L/mol-sec
Kb Half-Life at pH 8: 44.646 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2404 days (HL = 17.39 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9262)
Log BAF Arnot-Gobas method (upper trophic) = 1.113 (BAF = 12.97)
log Kow used: 12.00 (estimated)
Volatilization from Water:
Henry LC: 4.06E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.322E+005 hours (1.384E+004 days)
Half-Life from Model Lake : 3.625E+006 hours (1.51E+005 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 0.0354 1.33 1000
Water 13.5 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 0.0422 1.3e+004 0
Persistence Time: 1.68e+003 hr