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CAS Number: 19013-07-1
SMILES : CC(=O)c1cc2c(cc1)OC(C=C2)(C)C
CHEM :
MOL FOR: C13 H14 O2
MOL WT : 202.26
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000606 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0808 (Modified Grain method)
Subcooled liquid VP: 0.0022 mm Hg (25 deg C, Mod-Grain method)
: 0.293 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.26
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 71.72 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-007 atm-m3/mole (2.77E-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: 2.676E-006 atm-m3/mole (2.712E-001 Pa-m3/mole)
VP: 0.000606 mm Hg (source: MPBPVP)
WS: 60.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -4.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.292
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6061
Biowin2 (Non-Linear Model) : 0.5520
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4595 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4574 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5293
Biowin6 (MITI Non-Linear Model): 0.4299
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3841
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): 0.293 Pa (0.0022 mm Hg)
Log Koa (Koawin est ): 8.292
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-005
Octanol/air (Koa) model: 4.81E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000369
Mackay model : 0.000818
Octanol/air (Koa) model: 0.00383
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.8838 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.691 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.000593 (Junge-Pankow, Mackay avg)
0.00383 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 268.7 L/kg (MCI method)
Log Koc: 2.429 (MCI method)
Koc : 1057 L/kg (Kow method)
Log Koc: 3.024 (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 = 1.283 (BCF = 19.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2238 days (HL = 1.674 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.239 (BCF = 173.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.239 (BAF = 173.4)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 2.73E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3051 hours (127.1 days)
Half-Life from Model Lake : 3.341E+004 hours (1392 days)
Removal In Wastewater Treatment:
Total removal: 9.89 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.71 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 2.69 1000
Water 20.3 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.31 8.1e+003 0
Persistence Time: 1.01e+003 hr