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CAS Number: 22954-83-2
SMILES : CC1=CC(OC(=O)C1)(C)C
CHEM :
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0429 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.72 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5449
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2346.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-004 atm-m3/mole (3.35E+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: 1.452E-006 atm-m3/mole (1.471E-001 Pa-m3/mole)
VP: 0.0429 mm Hg (source: MPBPVP)
WS: 5.45E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -1.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.259
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6711
Biowin2 (Non-Linear Model) : 0.9669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8175 (weeks )
Biowin4 (Primary Survey Model) : 3.7210 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7336
Biowin6 (MITI Non-Linear Model): 0.8385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2415
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): 5.49 Pa (0.0412 mm Hg)
Log Koa (Koawin est ): 3.259
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-007
Octanol/air (Koa) model: 4.46E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-005
Mackay model : 4.37E-005
Octanol/air (Koa) model: 3.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.6601 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.464 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
3.17E-005 (Junge-Pankow, Mackay avg)
3.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.26 L/kg (MCI method)
Log Koc: 1.646 (MCI method)
Koc : 42.5 L/kg (Kow method)
Log Koc: 1.628 (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 = 0.583 (BCF = 3.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5983 days (HL = 0.02522 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.315 (BCF = 2.065)
Log BAF Arnot-Gobas method (upper trophic) = 0.315 (BAF = 2.065)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 0.000331 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.302 hours
Half-Life from Model Lake : 135.3 hours (5.638 days)
Removal In Wastewater Treatment:
Total removal: 14.92 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.65 percent
Total to Air: 13.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.591 1.64 1000
Water 34.8 360 1000
Soil 64.5 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 238 hr