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CAS Number: 619-04-5
SMILES : O=C(O)c(ccc(c1C)C)c1
CHEM : Benzoic acid, 3,4-dimethyl-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 2.97
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): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
MP (exp database): 165.0 deg C
Subcooled liquid VP: 0.00486 mm Hg (25 deg C, Mod-Grain method)
: 0.648 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 220.7
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 129 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.17 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 : 1.32E-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: 1.576E-007 atm-m3/mole (1.597E-002 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -5.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.238
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): 0.648 Pa (0.00486 mm Hg)
Log Koa (Koawin est ): 8.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.63E-006
Octanol/air (Koa) model: 4.25E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000167
Mackay model : 0.00037
Octanol/air (Koa) model: 0.00339
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1025 E-12 cm3/molecule-sec
Half-Life = 3.448 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000269 (Junge-Pankow, Mackay avg)
0.00339 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.48 L/kg (MCI method)
Log Koc: 1.638 (MCI method)
Koc : 62.88 L/kg (Kow method)
Log Koc: 1.799 (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) = -0.4565 days (HL = 0.3496 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.764 (BAF = 58.11)
log Kow used: 2.97 (estimated)
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: 5.45 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.32 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 0.796 82.8 1000
Water 24.1 360 1000
Soil 75 720 1000
Sediment 0.0875 3.24e+003 0
Persistence Time: 636 hr