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CAS Number: 7694-45-3
SMILES : C1(C(=O)O)=CCC(C(C)=C)CC1
CHEM :
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00223 (Modified Grain method)
VP (Pa, 25 deg C) : 0.298 (Modified Grain method)
Subcooled liquid VP: 0.00532 mm Hg (25 deg C, Mod-Grain method)
: 0.709 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 136.5
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 330.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-006 atm-m3/mole (1.15E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.573E-006 atm-m3/mole (3.620E-001 Pa-m3/mole)
VP: 0.00223 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -4.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7411
Biowin2 (Non-Linear Model) : 0.7844
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1964 (weeks )
Biowin4 (Primary Survey Model) : 3.9935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4894
Biowin6 (MITI Non-Linear Model): 0.3886
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4021
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): 0.709 Pa (0.00532 mm Hg)
Log Koa (Koawin est ): 7.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-006
Octanol/air (Koa) model: 2.07E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000153
Mackay model : 0.000338
Octanol/air (Koa) model: 0.00165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.1167 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.440 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.000245 (Junge-Pankow, Mackay avg)
0.00165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.24 L/kg (MCI method)
Log Koc: 1.899 (MCI method)
Koc : 138.5 L/kg (Kow method)
Log Koc: 2.141 (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) = 0.3636 days (HL = 2.31 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.461 (BCF = 289.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.461 (BAF = 289.4)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 669.3 hours (27.89 days)
Half-Life from Model Lake : 7410 hours (308.7 days)
Removal In Wastewater Treatment:
Total removal: 15.30 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.04 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.169 1.52 1000
Water 29.1 360 1000
Soil 70.6 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 431 hr