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CAS Number:
SMILES : CC(CC(=O)O)=CCC=C(C)C
CHEM :
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00327 (Modified Grain method)
VP (Pa, 25 deg C) : 0.436 (Modified Grain method)
Subcooled liquid VP: 0.00565 mm Hg (25 deg C, Mod-Grain method)
: 0.753 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 108.2
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1444.3 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 : 5.70E-006 atm-m3/mole (5.77E-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: 6.690E-006 atm-m3/mole (6.779E-001 Pa-m3/mole)
VP: 0.00327 mm Hg (source: MPBPVP)
WS: 108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -3.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7401
Biowin2 (Non-Linear Model) : 0.7795
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1920 (weeks )
Biowin4 (Primary Survey Model) : 3.9906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5052
Biowin6 (MITI Non-Linear Model): 0.4447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6891
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): 0.753 Pa (0.00565 mm Hg)
Log Koa (Koawin est ): 7.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-006
Octanol/air (Koa) model: 5.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000144
Mackay model : 0.000318
Octanol/air (Koa) model: 0.000423
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.3625 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.728 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000231 (Junge-Pankow, Mackay avg)
0.000423 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.18 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 159.3 L/kg (Kow method)
Log Koc: 2.202 (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) = 0.5298 days (HL = 3.386 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 384.9)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 5.7E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 134.6 hours (5.606 days)
Half-Life from Model Lake : 1577 hours (65.69 days)
Removal In Wastewater Treatment:
Total removal: 18.68 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.19 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0314 0.262 1000
Water 29.4 360 1000
Soil 70.4 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 422 hr