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CAS Number: 84824-80-6
SMILES : CCCCC=C1CC(CC1(=O))CC(=O)OC
CHEM :
MOL FOR: C13 H20 O3
MOL WT : 224.30
------------------------------ 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) = 3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000244 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0325 (Modified Grain method)
Subcooled liquid VP: 0.000867 mm Hg (25 deg C, Mod-Grain method)
: 0.116 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 63.04
log Kow used: 3.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.682 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-007 atm-m3/mole (2.81E-002 Pa-m3/mole)
Group Method: 3.70E-008 atm-m3/mole (3.75E-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: 1.142E-006 atm-m3/mole (1.157E-001 Pa-m3/mole)
VP: 0.000244 mm Hg (source: MPBPVP)
WS: 63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (KowWin est)
Log Kaw used: -4.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9302
Biowin2 (Non-Linear Model) : 0.9950
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1196 (weeks )
Biowin4 (Primary Survey Model) : 3.9999 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7629
Biowin6 (MITI Non-Linear Model): 0.8114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0310
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): 0.116 Pa (0.000867 mm Hg)
Log Koa (Koawin est ): 8.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E-005
Octanol/air (Koa) model: 3.27E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000936
Mackay model : 0.00207
Octanol/air (Koa) model: 0.00261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.2742 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0015 (Junge-Pankow, Mackay avg)
0.00261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 148.3 L/kg (MCI method)
Log Koc: 2.171 (MCI method)
Koc : 651.7 L/kg (Kow method)
Log Koc: 2.814 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec
Kb Half-Life at pH 8: 1.231 years
Kb Half-Life at pH 7: 12.311 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.764 (BCF = 58.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1510 days (HL = 0.07063 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.398 (BCF = 24.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.398 (BAF = 24.98)
log Kow used: 3.18 (estimated)
Volatilization from Water:
Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.37E+004 hours (987.5 days)
Half-Life from Model Lake : 2.587E+005 hours (1.078E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.55 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 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 0.135 1.6 1000
Water 25.4 360 1000
Soil 74.3 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 487 hr