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CAS Number:
SMILES : CC(=C)C(CC=C(C)C=C)C(=O)C
CHEM :
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.16 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.2
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.26 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-004 atm-m3/mole (3.56E+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: 1.037E-003 atm-m3/mole (1.051E+002 Pa-m3/mole)
VP: 0.16 mm Hg (source: MPBPVP)
WS: 36.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -1.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6695
Biowin2 (Non-Linear Model) : 0.5060
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7827 (weeks )
Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3366
Biowin6 (MITI Non-Linear Model): 0.2265
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3755
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): 20.1 Pa (0.151 mm Hg)
Log Koa (Koawin est ): 5.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-007
Octanol/air (Koa) model: 9.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-006
Mackay model : 1.19E-005
Octanol/air (Koa) model: 7.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.2062 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.644 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.200001 E-17 cm3/molecule-sec
Half-Life = 0.060 Days (at 7E11 mol/cm3)
Half-Life = 1.432 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.65E-006 (Junge-Pankow, Mackay avg)
7.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 389.8 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 1547 L/kg (Kow method)
Log Koc: 3.189 (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 = 2.132 (BCF = 135.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1353 days (HL = 1.366 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.458 (BCF = 287.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.458 (BAF = 287.2)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 0.000352 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.583 hours
Half-Life from Model Lake : 151 hours (6.294 days)
Removal In Wastewater Treatment:
Total removal: 29.82 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 18.37 percent
Total to Air: 11.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.129 0.678 1000
Water 20.9 360 1000
Soil 78.7 720 1000
Sediment 0.335 3.24e+003 0
Persistence Time: 371 hr