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CAS Number: 1271488-66-4
SMILES : CCCCCC1C(CCC1(=O))C(=O)OC
CHEM :
MOL FOR: C12 H20 O3
MOL WT : 212.29
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00112 (Modified Grain method)
VP (Pa, 25 deg C) : 0.149 (Modified Grain method)
Subcooled liquid VP: 0.00257 mm Hg (25 deg C, Mod-Grain method)
: 0.343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 285.9
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 500.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-007 atm-m3/mole (3.83E-002 Pa-m3/mole)
Group Method: 4.77E-008 atm-m3/mole (4.83E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.094E-006 atm-m3/mole (1.109E-001 Pa-m3/mole)
VP: 0.00112 mm Hg (source: MPBPVP)
WS: 286 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -4.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.291
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9359
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1461 (weeks )
Biowin4 (Primary Survey Model) : 4.0173 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8049
Biowin6 (MITI Non-Linear Model): 0.8386
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0820
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.343 Pa (0.00257 mm Hg)
Log Koa (Koawin est ): 7.291
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-006
Octanol/air (Koa) model: 4.8E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000316
Mackay model : 0.0007
Octanol/air (Koa) model: 0.000384
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5142 E-12 cm3/molecule-sec
Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.273 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000508 (Junge-Pankow, Mackay avg)
0.000384 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.76 L/kg (MCI method)
Log Koc: 1.928 (MCI method)
Koc : 267.2 L/kg (Kow method)
Log Koc: 2.427 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.366E-004 L/mol-sec
Kb Half-Life at pH 8: 160.802 years
Kb Half-Life at pH 7: 1608.021 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.306 (BCF = 20.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4198 days (HL = 0.03803 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.991 (BCF = 9.797)
Log BAF Arnot-Gobas method (upper trophic) = 0.991 (BAF = 9.797)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.789E+004 hours (745.2 days)
Half-Life from Model Lake : 1.952E+005 hours (8135 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.539 16.5 1000
Water 23.1 360 1000
Soil 76.3 720 1000
Sediment 0.121 3.24e+003 0
Persistence Time: 592 hr