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CAS Number: 220899-03-6
SMILES : Cc1cc(c(c(c1C(=O)c2c(ccc(c2C)Br)OC)OC)OC)OC
CHEM :
MOL FOR: C19 H21 Br1 O5
MOL WT : 409.28
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.83E-007 (Modified Grain method)
Subcooled liquid VP: 4.04E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.39E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.248
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22784 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-011 atm-m3/mole (1.17E-006 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: 1.600E-008 atm-m3/mole (1.622E-003 Pa-m3/mole)
VP: 7.37E-009 mm Hg (source: MPBPVP)
WS: 0.248 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -9.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0862
Biowin2 (Non-Linear Model) : 0.9946
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7541 (months )
Biowin4 (Primary Survey Model) : 3.2529 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6692
Biowin6 (MITI Non-Linear Model): 0.3519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1919
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): 5.39E-005 Pa (4.04E-007 mm Hg)
Log Koa (Koawin est ): 14.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0557
Octanol/air (Koa) model: 27.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.668
Mackay model : 0.817
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.5904 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.742 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.08E+004 L/kg (MCI method)
Log Koc: 4.318 (MCI method)
Koc : 6971 L/kg (Kow method)
Log Koc: 3.843 (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 = 2.199 (BCF = 158 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0902 days (HL = 0.8124 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.507 (BCF = 321)
Log BAF Arnot-Gobas method (upper trophic) = 2.507 (BAF = 321.6)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.03E+008 hours (4.292E+006 days)
Half-Life from Model Lake : 1.124E+009 hours (4.682E+007 days)
Removal In Wastewater Treatment:
Total removal: 66.90 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.29 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 0.000184 1.26 1000
Water 7.18 1.44e+003 1000
Soil 81.5 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.21e+003 hr