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CAS Number: 7085-19-0
SMILES : O=C(O)C(Oc(c(cc(c1)CL)C)c1)C
CHEM : Mecoprop (racemate)
MOL FOR: C10 H11 CL1 O3
MOL WT : 214.65
------------------------------ 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) = 2.94
Log Kow (Exper. database match) = 3.13
Exper. Ref: ILCHMANN,A ET AL. (1993)
Log Kow (Exper. database match) = 3.20
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000456 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0607 (Modified Grain method)
MP (exp database): 95 deg C
BP (exp database): 298 deg C
VP (exp database): 3.00E-06 mm Hg (4.00E-004 Pa) at 20 deg C
Subcooled liquid VP: 1.48E-005 mm Hg (20 deg C, exp database VP )
: 0.00197 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 168.8
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 620 mg/L (20 deg C)
Exper. Ref: MARTIN,H & WORTHING,CR (1977)
Water Sol (Exper. database match) = 734 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol (Exper. database match) = 860 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 471.39 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 : 1.82E-008 atm-m3/mole (1.85E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.96E-10 atm-m3/mole (9.08E-005 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: 7.630E-007 atm-m3/mole (7.731E-002 Pa-m3/mole)
VP: 0.000456 mm Hg (source: MPBPVP)
WS: 169 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -7.436 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.636
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7222
Biowin2 (Non-Linear Model) : 0.8043
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7499 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7669 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4720
Biowin6 (MITI Non-Linear Model): 0.3004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1049
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): 0.00197 Pa (1.48E-005 mm Hg)
Log Koa (Koawin est ): 10.636
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00152
Octanol/air (Koa) model: 0.0106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0521
Mackay model : 0.108
Octanol/air (Koa) model: 0.459
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3954 E-12 cm3/molecule-sec
Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.378 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0802 (Junge-Pankow, Mackay avg)
0.459 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.51 L/kg (MCI method)
Log Koc: 1.686 (MCI method)
Koc : 95.87 L/kg (Kow method)
Log Koc: 1.982 (Kow method)
Experimental Log Koc: 1.3 (database)
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) = 0.1009 days (HL = 1.262 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.105 (BCF = 127.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.105 (BAF = 127.5)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 8.96E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.574E+005 hours (3.989E+004 days)
Half-Life from Model Lake : 1.044E+007 hours (4.352E+005 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.00829 14.8 1000
Water 21.8 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.0921 8.1e+003 0
Persistence Time: 1.45e+003 hr