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CAS Number: 113276-63-4
SMILES : c1ccc(c(c1)CCc2cc(cc(c2)O)O)O
CHEM :
MOL FOR: C14 H14 O3
MOL WT : 230.27
------------------------------ 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) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.35E-006 (Modified Grain method)
Subcooled liquid VP: 4.89E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.52E-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): 175.7
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.92 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.18E-016 atm-m3/mole (7.27E-011 Pa-m3/mole)
Group Method: 3.46E-016 atm-m3/mole (3.50E-011 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: 3.035E-011 atm-m3/mole (3.075E-006 Pa-m3/mole)
VP: 1.76E-008 mm Hg (source: MPBPVP)
WS: 176 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -13.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0947
Biowin2 (Non-Linear Model) : 0.9739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7098 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1659
Biowin6 (MITI Non-Linear Model): 0.1126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1667
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): 6.52E-005 Pa (4.89E-007 mm Hg)
Log Koa (Koawin est ): 16.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.046
Octanol/air (Koa) model: 1.67E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.624
Mackay model : 0.786
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.7176 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.705 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.61E+004 L/kg (MCI method)
Log Koc: 4.557 (MCI method)
Koc : 1782 L/kg (Kow method)
Log Koc: 3.251 (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 = 1.843 (BCF = 69.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8397 days (HL = 0.01447 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.821 (BCF = 6.626)
Log BAF Arnot-Gobas method (upper trophic) = 0.821 (BAF = 6.626)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 3.46E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.568E+012 hours (1.07E+011 days)
Half-Life from Model Lake : 2.801E+013 hours (1.167E+012 days)
Removal In Wastewater Treatment:
Total removal: 9.22 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 6.64e-009 1.27 1000
Water 8.39 900 1000
Soil 74.5 1.8e+003 1000
Sediment 17.1 8.1e+003 0
Persistence Time: 2.21e+003 hr