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CAS Number: 1510-21-0
SMILES : C12(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC=C1CC(OC(=O)CCC(=O)O)CC2
CHEM :
MOL FOR: C31 H50 O4
MOL WT : 486.74
------------------------------ 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) = 9.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 536.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-009 (Modified Grain method)
Subcooled liquid VP: 3.24E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.32E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.702e-005
log Kow used: 9.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00054752 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-007 atm-m3/mole (1.09E-002 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: 7.714E-007 atm-m3/mole (7.816E-002 Pa-m3/mole)
VP: 2.05E-011 mm Hg (source: MPBPVP)
WS: 1.7E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.49 (KowWin est)
Log Kaw used: -5.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3948
Biowin2 (Non-Linear Model) : 0.0674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2041 (months )
Biowin4 (Primary Survey Model) : 3.4531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2982
Biowin6 (MITI Non-Linear Model): 0.0213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9097
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): 4.32E-007 Pa (3.24E-009 mm Hg)
Log Koa (Koawin est ): 14.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94
Octanol/air (Koa) model: 173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.3302 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2E+006 L/kg (MCI method)
Log Koc: 6.301 (MCI method)
Koc : 2.184E+005 L/kg (Kow method)
Log Koc: 5.339 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.577E-002 L/mol-sec
Kb Half-Life at pH 8: 175.260 days
Kb Half-Life at pH 7: 4.798 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9128 days (HL = 81.82 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.650 (BCF = 44.71)
Log BAF Arnot-Gobas method (upper trophic) = 4.943 (BAF = 8.778e+004)
log Kow used: 9.49 (estimated)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.207E+004 hours (503.1 days)
Half-Life from Model Lake : 1.319E+005 hours (5496 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0313 1.32 1000
Water 11.4 1.44e+003 1000
Soil 77 2.88e+003 1000
Sediment 11.6 1.3e+004 0
Persistence Time: 1.89e+003 hr