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CAS Number: 83247-38-5
SMILES : Cc1c(cc(c(c1O)C(=O)CCc2ccccc2)O)OC
CHEM :
MOL FOR: C17 H18 O4
MOL WT : 286.33
------------------------------ 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) = 5.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-007 (Modified Grain method)
Subcooled liquid VP: 5.06E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.75E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.499
log Kow used: 5.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 360.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-009 atm-m3/mole (1.19E-004 Pa-m3/mole)
Group Method: 4.25E-015 atm-m3/mole (4.31E-010 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: 1.794E-010 atm-m3/mole (1.818E-005 Pa-m3/mole)
VP: 1.19E-009 mm Hg (source: MPBPVP)
WS: 2.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.09 (KowWin est)
Log Kaw used: -7.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2190
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4709 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3866
Biowin6 (MITI Non-Linear Model): 0.2218
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1179
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): 6.75E-006 Pa (5.06E-008 mm Hg)
Log Koa (Koawin est ): 12.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.445
Octanol/air (Koa) model: 0.627
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.941
Mackay model : 0.973
Octanol/air (Koa) model: 0.98
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.7498 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.624 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.957 (Junge-Pankow, Mackay avg)
0.98 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6804 L/kg (MCI method)
Log Koc: 3.833 (MCI method)
Koc : 2.117E+004 L/kg (Kow method)
Log Koc: 4.326 (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 = 2.443 (BCF = 277.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5592 days (HL = 0.02759 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.094 (BCF = 12.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.094 (BAF = 12.43)
log Kow used: 5.09 (estimated)
Volatilization from Water:
Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.396E+005 hours (3.498E+004 days)
Half-Life from Model Lake : 9.159E+006 hours (3.816E+005 days)
Removal In Wastewater Treatment:
Total removal: 80.36 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.67 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 0.0385 1.25 1000
Water 14.9 900 1000
Soil 79.2 1.8e+003 1000
Sediment 5.85 8.1e+003 0
Persistence Time: 1.26e+003 hr