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CAS Number: 1076-88-6
SMILES : Cc1cc(cc(C)c1C)C(=O)(O)
CHEM : 3,4,5-TRIMETHYLbenzoic 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000596 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0794 (Modified Grain method)
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.02
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.217 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 : 1.46E-007 atm-m3/mole (1.48E-002 Pa-m3/mole)
Group Method: 5.60E-008 atm-m3/mole (5.68E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.981E-006 atm-m3/mole (2.007E-001 Pa-m3/mole)
VP: 0.000596 mm Hg (source: MPBPVP)
WS: 65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -5.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0102
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6996 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4130 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7414
Biowin6 (MITI Non-Linear Model): 0.8009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2045
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): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 8.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 0.000136
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.0108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.3721 E-12 cm3/molecule-sec
Half-Life = 1.991 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.892 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.0108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.18 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 126.7 L/kg (Kow method)
Log Koc: 2.103 (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) = -0.4997 days (HL = 0.3164 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.983 (BCF = 96.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.983 (BAF = 96.19)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 5.6E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.34E+004 hours (558.3 days)
Half-Life from Model Lake : 1.463E+005 hours (6095 days)
Removal In Wastewater Treatment:
Total removal: 13.50 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 0.376 47.8 1000
Water 21 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 1.31e+003 hr