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CAS Number: 90717-03-6
SMILES : CLc1ccc2cc(C)cnc2c1C(=O)O
CHEM : Quinmerac
MOL FOR: C11 H8 CL1 N1 O2
MOL WT : 221.64
------------------------------ 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) = 2.87
Log Kow (Exper. database match) = 0.78
Exper. Ref: CHAMBERLAIN,K ET AL. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.83E-005 (Modified Grain method)
MP (exp database): 244 deg C
Subcooled liquid VP: 3.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00432 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7277
log Kow used: 0.78 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 223 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2405.3 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 : 1.13E-011 atm-m3/mole (1.15E-006 Pa-m3/mole)
Group Method: 1.20E-011 atm-m3/mole (1.21E-006 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: 5.490E-012 atm-m3/mole (5.563E-007 Pa-m3/mole)
VP: 1.37E-007 mm Hg (source: MPBPVP)
WS: 7.28E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.78 (exp database)
Log Kaw used: -9.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6911
Biowin2 (Non-Linear Model) : 0.6996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5158 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3018 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5102
Biowin6 (MITI Non-Linear Model): 0.2975
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0541
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): 0.00432 Pa (3.24E-005 mm Hg)
Log Koa (Koawin est ): 10.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000694
Octanol/air (Koa) model: 0.0032
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0245
Mackay model : 0.0526
Octanol/air (Koa) model: 0.204
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.6450 E-12 cm3/molecule-sec
Half-Life = 2.934 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 35.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0386 (Junge-Pankow, Mackay avg)
0.204 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 470 L/kg (MCI method)
Log Koc: 2.672 (MCI method)
Koc : 3.865 L/kg (Kow method)
Log Koc: 0.587 (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) = -1.4872 days (HL = 0.03257 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.096 (BCF = 1.248)
Log BAF Arnot-Gobas method (upper trophic) = 0.096 (BAF = 1.248)
log Kow used: 0.78 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.264E+007 hours (3.027E+006 days)
Half-Life from Model Lake : 7.924E+008 hours (3.302E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000131 70.4 1000
Water 12.6 900 1000
Soil 87 1.8e+003 1000
Sediment 0.328 8.1e+003 0
Persistence Time: 1.79e+003 hr