This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 632-46-2
SMILES : Cc1cccc(C)c1C(=O)(O)
CHEM : 2,6-Dimethylbenzoic acid
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.87
Log Kow (Exper. database match) = 2.21
Exper. Ref: SOTOMATSU,T ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000942 (Modified Grain method)
VP (Pa, 25 deg C) : 0.126 (Modified Grain method)
MP (exp database): 116 deg C
BP (exp database): 274.5 deg C
Subcooled liquid VP: 0.00748 mm Hg (25 deg C, Mod-Grain method)
: 0.997 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 981.7
log Kow used: 2.21 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 739.42 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-007 atm-m3/mole (1.34E-002 Pa-m3/mole)
Group Method: 5.23E-008 atm-m3/mole (5.30E-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: 1.896E-007 atm-m3/mole (1.921E-002 Pa-m3/mole)
VP: 0.000942 mm Hg (source: MPBPVP)
WS: 982 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (exp database)
Log Kaw used: -5.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9622
Biowin2 (Non-Linear Model) : 0.9885
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8055 (weeks )
Biowin4 (Primary Survey Model) : 3.5018 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7499
Biowin6 (MITI Non-Linear Model): 0.8334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0718
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): 0.997 Pa (0.00748 mm Hg)
Log Koa (Koawin est ): 7.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.01E-006
Octanol/air (Koa) model: 7.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000109
Mackay model : 0.000241
Octanol/air (Koa) model: 0.00059
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7124 E-12 cm3/molecule-sec
Half-Life = 1.872 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.469 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000175 (Junge-Pankow, Mackay avg)
0.00059 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.37 L/kg (MCI method)
Log Koc: 1.647 (MCI method)
Koc : 23.89 L/kg (Kow method)
Log Koc: 1.378 (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) = -0.6897 days (HL = 0.2043 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.147 (BCF = 14.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.147 (BAF = 14.02)
log Kow used: 2.21 (expkow database)
Volatilization from Water:
Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.372E+004 hours (571.7 days)
Half-Life from Model Lake : 1.498E+005 hours (6241 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 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 0.743 44.9 1000
Water 24.5 360 1000
Soil 74.7 720 1000
Sediment 0.0898 3.24e+003 0
Persistence Time: 616 hr