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CAS Number:
SMILES : CC(C)CC(=O)OC2C1C(C)=CCC2C1(C)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00295 (Modified Grain method)
VP (Pa, 25 deg C) : 0.393 (Modified Grain method)
Subcooled liquid VP: 0.00641 mm Hg (25 deg C, Mod-Grain method)
: 0.855 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.157
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0123 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-003 atm-m3/mole (1.07E+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: 7.930E-004 atm-m3/mole (8.035E+001 Pa-m3/mole)
VP: 0.00295 mm Hg (source: MPBPVP)
WS: 1.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -1.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6253
Biowin2 (Non-Linear Model) : 0.8817
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4844
Biowin6 (MITI Non-Linear Model): 0.2407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0608
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): 0.855 Pa (0.00641 mm Hg)
Log Koa (Koawin est ): 6.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.51E-006
Octanol/air (Koa) model: 7.82E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000127
Mackay model : 0.000281
Octanol/air (Koa) model: 6.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.7438 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.355 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000204 (Junge-Pankow, Mackay avg)
6.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2443 L/kg (MCI method)
Log Koc: 3.388 (MCI method)
Koc : 5042 L/kg (Kow method)
Log Koc: 3.703 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.746E-002 L/mol-sec
Kb Half-Life at pH 8: 1.258 years
Kb Half-Life at pH 7: 12.577 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.055 (BCF = 1136 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3153 days (HL = 2.067 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.898 (BCF = 790.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.911 (BAF = 814)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 0.00106 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.418 hours
Half-Life from Model Lake : 155.3 hours (6.47 days)
Removal In Wastewater Treatment:
Total removal: 83.55 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 77.79 percent
Total to Air: 5.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.051 0.517 1000
Water 10.8 900 1000
Soil 87.7 1.8e+003 1000
Sediment 1.49 8.1e+003 0
Persistence Time: 821 hr