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CAS Number: 19013-03-7
SMILES : CC(=O)c1c(cc2c(c1)C=CC(O2)(C)C)O
CHEM :
MOL FOR: C13 H14 O3
MOL WT : 218.25
------------------------------ 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) = 3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.44E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000992 (Modified Grain method)
Subcooled liquid VP: 7.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00943 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 105.5
log Kow used: 3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2199.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-008 atm-m3/mole (3.62E-003 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: 2.025E-008 atm-m3/mole (2.052E-003 Pa-m3/mole)
VP: 7.44E-006 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.63 (KowWin est)
Log Kaw used: -5.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7143
Biowin2 (Non-Linear Model) : 0.7089
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4805 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4740 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5377
Biowin6 (MITI Non-Linear Model): 0.4071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2079
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): 0.00943 Pa (7.07E-005 mm Hg)
Log Koa (Koawin est ): 9.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000318
Octanol/air (Koa) model: 0.000716
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0114
Mackay model : 0.0248
Octanol/air (Koa) model: 0.0542
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 257.5940 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.896 Min
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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0181 (Junge-Pankow, Mackay avg)
0.0542 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 352.2 L/kg (MCI method)
Log Koc: 2.547 (MCI method)
Koc : 2246 L/kg (Kow method)
Log Koc: 3.351 (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 = 1.479 (BCF = 30.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4651 days (HL = 0.3427 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.040 (BCF = 109.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.040 (BAF = 109.7)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 3.58E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.416E+004 hours (1007 days)
Half-Life from Model Lake : 2.637E+005 hours (1.099E+004 days)
Removal In Wastewater Treatment:
Total removal: 16.34 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.13 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0378 0.926 1000
Water 19 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.374 8.1e+003 0
Persistence Time: 1.07e+003 hr