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CAS Number: 65410-38-0
SMILES : C(CCCCC(=O)O)CCCC=CC=O
CHEM :
MOL FOR: C12 H20 O3
MOL WT : 212.29
------------------------------ 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) = 3.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00343 (Modified Grain method)
Subcooled liquid VP: 0.00017 mm Hg (25 deg C, Mod-Grain method)
: 0.0226 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 144.5
log Kow used: 3.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 688.43 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-009 atm-m3/mole (3.07E-004 Pa-m3/mole)
Group Method: 2.50E-010 atm-m3/mole (2.54E-005 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: 4.968E-008 atm-m3/mole (5.034E-003 Pa-m3/mole)
VP: 2.57E-005 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.29 (KowWin est)
Log Kaw used: -6.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0038
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1170 (weeks )
Biowin4 (Primary Survey Model) : 4.1237 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0808
Biowin6 (MITI Non-Linear Model): 0.9774
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2063
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): 0.0227 Pa (0.00017 mm Hg)
Log Koa (Koawin est ): 10.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000132
Octanol/air (Koa) model: 0.00386
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00476
Mackay model : 0.0105
Octanol/air (Koa) model: 0.236
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.0627 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 49.6467 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00762 (Junge-Pankow, Mackay avg)
0.236 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.46 L/kg (MCI method)
Log Koc: 1.160 (MCI method)
Koc : 55.75 L/kg (Kow method)
Log Koc: 1.746 (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) = -0.0513 days (HL = 0.8886 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.125 (BCF = 133.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.125 (BAF = 133.3)
log Kow used: 3.29 (estimated)
Volatilization from Water:
Henry LC: 2.5E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.412E+006 hours (1.422E+005 days)
Half-Life from Model Lake : 3.722E+007 hours (1.551E+006 days)
Removal In Wastewater Treatment:
Total removal: 9.07 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.91 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 0.00517 5.36 1000
Water 28.6 360 1000
Soil 71.3 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 654 hr