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CAS Number: 2905-69-3
SMILES : O=C(OC)c(c(ccc1CL)CL)c1
CHEM : Benzoic acid, 2,5-dichloro-, methyl ester
MOL FOR: C8 H6 CL2 O2
MOL WT : 205.04
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0152 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03 (Modified Grain method)
MP (exp database): 37-40 deg C
Subcooled liquid VP: 0.0195 mm Hg (25 deg C, Mod-Grain method)
: 2.61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 89.75
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 217.42 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-005 atm-m3/mole (1.93E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+000 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: 4.569E-005 atm-m3/mole (4.630E+000 Pa-m3/mole)
VP: 0.0152 mm Hg (source: MPBPVP)
WS: 89.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -3.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4593
Biowin2 (Non-Linear Model) : 0.5363
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4731 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4833
Biowin6 (MITI Non-Linear Model): 0.2678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1625
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): 2.6 Pa (0.0195 mm Hg)
Log Koa (Koawin est ): 6.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 4.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-005
Mackay model : 9.23E-005
Octanol/air (Koa) model: 3.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.3463 E-12 cm3/molecule-sec
Half-Life = 30.890 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.7E-005 (Junge-Pankow, Mackay avg)
3.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 176.5 L/kg (MCI method)
Log Koc: 2.247 (MCI method)
Koc : 384.8 L/kg (Kow method)
Log Koc: 2.585 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.392E-001 L/mol-sec
Kb Half-Life at pH 8: 33.534 days
Kb Half-Life at pH 7: 335.338 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.724 (BCF = 52.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4931 days (HL = 0.3213 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.830 (BCF = 67.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.830 (BAF = 67.56)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 65.46 hours (2.727 days)
Half-Life from Model Lake : 834.2 hours (34.76 days)
Removal In Wastewater Treatment:
Total removal: 7.51 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.69 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.32 741 1000
Water 21.1 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.222 8.1e+003 0
Persistence Time: 974 hr