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CAS Number: 499-89-8
SMILES : CC1(C=CC=C(C=C1)C(=O)(O))C
CHEM : Thujic Acid
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00113 (Modified Grain method)
VP (Pa, 25 deg C) : 0.15 (Modified Grain method)
MP (exp database): 88.5 deg C
Subcooled liquid VP: 0.0046 mm Hg (25 deg C, Mod-Grain method)
: 0.614 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 298.8
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 332.46 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.62E-007 atm-m3/mole (6.71E-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: 8.171E-007 atm-m3/mole (8.279E-002 Pa-m3/mole)
VP: 0.00113 mm Hg (source: MPBPVP)
WS: 299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -4.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5581
Biowin2 (Non-Linear Model) : 0.4006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9888 (weeks )
Biowin4 (Primary Survey Model) : 3.8430 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5042
Biowin6 (MITI Non-Linear Model): 0.3776
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1619
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): 0.613 Pa (0.0046 mm Hg)
Log Koa (Koawin est ): 7.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.89E-006
Octanol/air (Koa) model: 1.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000177
Mackay model : 0.000391
Octanol/air (Koa) model: 0.00115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.3196 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.219 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
Half-Life = 1.163 Days (at 7E11 mol/cm3)
Half-Life = 27.923 Hrs
Fraction sorbed to airborne particulates (phi):
0.000284 (Junge-Pankow, Mackay avg)
0.00115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.49 L/kg (MCI method)
Log Koc: 1.848 (MCI method)
Koc : 84.28 L/kg (Kow method)
Log Koc: 1.926 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0927 days (HL = 1.238 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.106 (BCF = 127.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.106 (BAF = 127.6)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 6.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1135 hours (47.28 days)
Half-Life from Model Lake : 1.249E+004 hours (520.2 days)
Removal In Wastewater Treatment:
Total removal: 7.83 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.245 2.24 1000
Water 29.4 360 1000
Soil 70.2 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 432 hr