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CAS Number: 6894-38-8
SMILES : CCC=CCC1C(CCC1(=O))CC(=O)O
CHEM :
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00244 (Modified Grain method)
Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)
: 0.0181 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 742.1
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2686.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-009 atm-m3/mole (1.40E-004 Pa-m3/mole)
Group Method: 3.46E-011 atm-m3/mole (3.50E-006 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: 6.823E-009 atm-m3/mole (6.913E-004 Pa-m3/mole)
VP: 1.83E-005 mm Hg (source: MPBPVP)
WS: 742 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -7.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8354
Biowin2 (Non-Linear Model) : 0.8866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3750 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1768 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6109
Biowin6 (MITI Non-Linear Model): 0.5006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0035
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): 0.0181 Pa (0.000136 mm Hg)
Log Koa (Koawin est ): 9.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000165
Octanol/air (Koa) model: 0.00129
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00594
Mackay model : 0.0131
Octanol/air (Koa) model: 0.0932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.6790 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.2790 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.560 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):
0.0095 (Junge-Pankow, Mackay avg)
0.0932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.3 L/kg (MCI method)
Log Koc: 1.572 (MCI method)
Koc : 52.19 L/kg (Kow method)
Log Koc: 1.718 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3486 days (HL = 0.4481 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.430 (BCF = 26.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.430 (BAF = 26.93)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 3.46E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.454E+007 hours (1.022E+006 days)
Half-Life from Model Lake : 2.677E+008 hours (1.115E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 0.00108 1.31 1000
Water 23 208 1000
Soil 76.9 416 1000
Sediment 0.0708 1.87e+003 0
Persistence Time: 438 hr