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CAS Number: 106454-60-8
SMILES : CC(=O)OC1(CC23CCC4C(CCCC4(C2CCC1C3)C)(C)CO)C(=O)O
CHEM :
MOL FOR: C22 H34 O5
MOL WT : 378.51
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-009 (Modified Grain method)
Subcooled liquid VP: 1.03E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-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): 4.612
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4825 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-012 atm-m3/mole (2.12E-007 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: 1.533E-012 atm-m3/mole (1.554E-007 Pa-m3/mole)
VP: 1.42E-011 mm Hg (source: MPBPVP)
WS: 4.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -10.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2372
Biowin2 (Non-Linear Model) : 0.0317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1790 (months )
Biowin4 (Primary Survey Model) : 3.4319 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8081
Biowin6 (MITI Non-Linear Model): 0.5019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1839
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): 1.37E-007 Pa (1.03E-009 mm Hg)
Log Koa (Koawin est ): 14.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.8
Octanol/air (Koa) model: 95.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2882 E-12 cm3/molecule-sec
Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 866.8 L/kg (MCI method)
Log Koc: 2.938 (MCI method)
Koc : 151 L/kg (Kow method)
Log Koc: 2.179 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.381E-002 L/mol-sec
Kb Half-Life at pH 8: 237.292 days
Kb Half-Life at pH 7: 6.497 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) = -0.2278 days (HL = 0.5918 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.368 (BCF = 233.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.368 (BAF = 233.4)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.45E+008 hours (2.271E+007 days)
Half-Life from Model Lake : 5.946E+009 hours (2.477E+008 days)
Removal In Wastewater Treatment:
Total removal: 57.08 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.55 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 0.0109 9.77 1000
Water 9.8 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 0.542 1.3e+004 0
Persistence Time: 2.7e+003 hr