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CAS Number:
SMILES : COC(=O)CC1CCC(=O)C1CC=CCC
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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000337 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0449 (Modified Grain method)
Subcooled liquid VP: 0.000944 mm Hg (25 deg C, Mod-Grain method)
: 0.126 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 143.5
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 339.59 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.41E-007 atm-m3/mole (4.47E-002 Pa-m3/mole)
Group Method: 1.38E-008 atm-m3/mole (1.39E-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: 6.931E-007 atm-m3/mole (7.023E-002 Pa-m3/mole)
VP: 0.000337 mm Hg (source: MPBPVP)
WS: 144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -4.744 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.504
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) : 0.7321
Biowin6 (MITI Non-Linear Model): 0.7168
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0910
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): 0.126 Pa (0.000944 mm Hg)
Log Koa (Koawin est ): 7.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-005
Octanol/air (Koa) model: 7.83E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00086
Mackay model : 0.0019
Octanol/air (Koa) model: 0.000626
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.8711 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 81.4711 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00138 (Junge-Pankow, Mackay avg)
0.000626 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 151.4 L/kg (MCI method)
Log Koc: 2.180 (MCI method)
Koc : 381.7 L/kg (Kow method)
Log Koc: 2.582 (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 = 1.488 (BCF = 30.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1923 days (HL = 0.06423 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.85)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 1.38E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.354E+004 hours (2648 days)
Half-Life from Model Lake : 6.933E+005 hours (2.889E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.0888 1.32 1000
Water 23.9 360 1000
Soil 75.8 720 1000
Sediment 0.186 3.24e+003 0
Persistence Time: 525 hr