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CAS Number: 84434-61-7
SMILES : OC1(CC(=O)OCC)CC(C)(C)CC(C)C1
CHEM :
MOL FOR: C13 H24 O3
MOL WT : 228.33
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.96E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00928 (Modified Grain method)
Subcooled liquid VP: 0.000212 mm Hg (25 deg C, Mod-Grain method)
: 0.0282 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 122.8
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 562.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.81E-008 atm-m3/mole (4.87E-003 Pa-m3/mole)
Group Method: 7.22E-009 atm-m3/mole (7.31E-004 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: 1.703E-007 atm-m3/mole (1.725E-002 Pa-m3/mole)
VP: 6.96E-005 mm Hg (source: MPBPVP)
WS: 123 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -5.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4452
Biowin2 (Non-Linear Model) : 0.5986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4106 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4404 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6839
Biowin6 (MITI Non-Linear Model): 0.6671
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2474
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): 0.0283 Pa (0.000212 mm Hg)
Log Koa (Koawin est ): 9.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000106
Octanol/air (Koa) model: 0.000321
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00382
Mackay model : 0.00842
Octanol/air (Koa) model: 0.025
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.4829 E-12 cm3/molecule-sec
Half-Life = 0.649 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00612 (Junge-Pankow, Mackay avg)
0.025 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.01 L/kg (MCI method)
Log Koc: 1.771 (MCI method)
Koc : 215.9 L/kg (Kow method)
Log Koc: 2.334 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec
Kb Half-Life at pH 8: 5.742 years
Kb Half-Life at pH 7: 57.424 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.918 (BCF = 82.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1014 days (HL = 0.07917 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.477 (BCF = 30.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.477 (BAF = 30.02)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 7.22E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.225E+005 hours (5106 days)
Half-Life from Model Lake : 1.337E+006 hours (5.57E+004 days)
Removal In Wastewater Treatment:
Total removal: 11.14 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 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 0.0603 15.6 1000
Water 21 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.0991 8.1e+003 0
Persistence Time: 1.41e+003 hr