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CAS Number: 100-07-2
SMILES : O=C(c(ccc(OC)c1)c1)CL
CHEM : Benzoyl chloride, 4-methoxy-
MOL FOR: C8 H7 CL1 O2
MOL WT : 170.60
------------------------------ 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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0139 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.85 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.5 deg C
BP (exp database): 262.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3091
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4443.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.79E-006 atm-m3/mole (7.89E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.009E-006 atm-m3/mole (1.023E-001 Pa-m3/mole)
VP: 0.0139 mm Hg (source: MPBPVP)
WS: 3.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -3.497 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7982
Biowin2 (Non-Linear Model) : 0.9445
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7641 (weeks )
Biowin4 (Primary Survey Model) : 3.6787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4331
Biowin6 (MITI Non-Linear Model): 0.3597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5528
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): 1.87 Pa (0.014 mm Hg)
Log Koa (Koawin est ): 5.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-006
Octanol/air (Koa) model: 2.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 2.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4325 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.282 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-005 (Junge-Pankow, Mackay avg)
2.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.11 L/kg (MCI method)
Log Koc: 1.046 (MCI method)
Koc : 39.13 L/kg (Kow method)
Log Koc: 1.592 (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 = 0.668 (BCF = 4.658 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6947 days (HL = 0.202 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.593 (BCF = 3.916)
Log BAF Arnot-Gobas method (upper trophic) = 0.593 (BAF = 3.916)
log Kow used: 1.52 (estimated)
Volatilization from Water:
Henry LC: 7.79E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 99.5 hours (4.146 days)
Half-Life from Model Lake : 1195 hours (49.79 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 12.6 1000
Water 39.2 360 1000
Soil 59.1 720 1000
Sediment 0.0902 3.24e+003 0
Persistence Time: 367 hr