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CAS Number: 66983-88-8
SMILES : CC(C)C=C1C2CC=CC=C2C(=O)O1
CHEM :
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000542 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0723 (Modified Grain method)
Subcooled liquid VP: 0.000875 mm Hg (25 deg C, Mod-Grain method)
: 0.117 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 367.2
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.956 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 : 1.21E-003 atm-m3/mole (1.22E+002 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: 3.695E-007 atm-m3/mole (3.744E-002 Pa-m3/mole)
VP: 0.000542 mm Hg (source: MPBPVP)
WS: 367 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -1.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.796
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8312
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9190 (weeks )
Biowin4 (Primary Survey Model) : 3.8022 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4970
Biowin6 (MITI Non-Linear Model): 0.4109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3083
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): 0.117 Pa (0.000875 mm Hg)
Log Koa (Koawin est ): 3.796
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-005
Octanol/air (Koa) model: 1.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000928
Mackay model : 0.00205
Octanol/air (Koa) model: 1.23E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.3505 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.811 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec
Half-Life = 0.028 Days (at 7E11 mol/cm3)
Half-Life = 39.654 Min
Fraction sorbed to airborne particulates (phi):
0.00149 (Junge-Pankow, Mackay avg)
1.23E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 610.8 L/kg (MCI method)
Log Koc: 2.786 (MCI method)
Koc : 172.5 L/kg (Kow method)
Log Koc: 2.237 (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 = 1.309 (BCF = 20.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5696 days (HL = 0.2694 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.394 (BCF = 24.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.394 (BAF = 24.78)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 0.00121 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.075 hours
Half-Life from Model Lake : 138.3 hours (5.762 days)
Removal In Wastewater Treatment:
Total removal: 35.13 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.30 percent
Total to Air: 32.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.116 0.47 1000
Water 20.8 360 1000
Soil 78.6 720 1000
Sediment 0.484 3.24e+003 0
Persistence Time: 323 hr