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CAS Number: 29178-96-9
SMILES : CC(C)=CC=CC(=O)(C)
CHEM :
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 2.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 267 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1454
log Kow used: 2.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1075 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.10E-005 atm-m3/mole (8.21E+000 Pa-m3/mole)
Group Method: 8.68E-006 atm-m3/mole (8.79E-001 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: 2.259E-004 atm-m3/mole (2.289E+001 Pa-m3/mole)
VP: 2.01 mm Hg (source: MPBPVP)
WS: 1.45E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (KowWin est)
Log Kaw used: -2.480 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6953
Biowin2 (Non-Linear Model) : 0.6883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9023 (weeks )
Biowin4 (Primary Survey Model) : 3.6463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4802
Biowin6 (MITI Non-Linear Model): 0.4795
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0151
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): 244 Pa (1.83 mm Hg)
Log Koa (Koawin est ): 4.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-008
Octanol/air (Koa) model: 1.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.44E-007
Mackay model : 9.84E-007
Octanol/air (Koa) model: 8.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.3740 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.749 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.860 Min
Fraction sorbed to airborne particulates (phi):
7.14E-007 (Junge-Pankow, Mackay avg)
8.19E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.84 L/kg (MCI method)
Log Koc: 1.622 (MCI method)
Koc : 201.6 L/kg (Kow method)
Log Koc: 2.304 (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 = 1.076 (BCF = 11.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3475 days (HL = 0.4493 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.140 (BCF = 13.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.140 (BAF = 13.8)
log Kow used: 2.14 (estimated)
Volatilization from Water:
Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 76.3 hours (3.179 days)
Half-Life from Model Lake : 925.8 hours (38.58 days)
Removal In Wastewater Treatment:
Total removal: 2.87 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0321 0.248 1000
Water 31.9 360 1000
Soil 68 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 402 hr