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CAS Number: 28937-85-1
SMILES : CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
CHEM :
MOL FOR: C32 H50 O4
MOL WT : 498.75
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.04E-009 (Modified Grain method)
Subcooled liquid VP: 3.54E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.72E-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): 4.038e-005
log Kow used: 8.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0040467 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.29E-008 atm-m3/mole (6.37E-003 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: 3.705E-007 atm-m3/mole (3.755E-002 Pa-m3/mole)
VP: 2.28E-011 mm Hg (source: MPBPVP)
WS: 4.04E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.96 (KowWin est)
Log Kaw used: -5.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.550
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3466
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3291 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8220 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4155
Biowin6 (MITI Non-Linear Model): 0.0205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5631
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): 4.72E-007 Pa (3.54E-009 mm Hg)
Log Koa (Koawin est ): 14.550
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36
Octanol/air (Koa) model: 87.1
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 = 118.0257 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.087 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 1.97E+006 L/kg (MCI method)
Log Koc: 6.294 (MCI method)
Koc : 1.112E+005 L/kg (Kow method)
Log Koc: 5.046 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3500 days (HL = 223.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.477 (BCF = 299.8)
Log BAF Arnot-Gobas method (upper trophic) = 5.995 (BAF = 9.894e+005)
log Kow used: 8.96 (estimated)
Volatilization from Water:
Henry LC: 6.29E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.079E+004 hours (866.2 days)
Half-Life from Model Lake : 2.27E+005 hours (9458 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0144 2 1000
Water 4.16 4.32e+003 1000
Soil 74.4 8.64e+003 1000
Sediment 21.4 3.89e+004 0
Persistence Time: 5.97e+003 hr