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CAS Number: 53936-56-4
SMILES : C1CCOC(C1)Oc2ccc(cc2)O
CHEM :
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0138 (Modified Grain method)
Subcooled liquid VP: 0.000425 mm Hg (25 deg C, Mod-Grain method)
: 0.0567 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1032
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4437.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-011 atm-m3/mole (5.11E-006 Pa-m3/mole)
Group Method: 1.28E-008 atm-m3/mole (1.30E-003 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: 2.551E-008 atm-m3/mole (2.585E-003 Pa-m3/mole)
VP: 0.000103 mm Hg (source: MPBPVP)
WS: 1.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -8.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.306
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5554
Biowin2 (Non-Linear Model) : 0.4945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7595 (weeks )
Biowin4 (Primary Survey Model) : 3.6746 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5194
Biowin6 (MITI Non-Linear Model): 0.4799
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0152
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0567 Pa (0.000425 mm Hg)
Log Koa (Koawin est ): 11.306
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.29E-005
Octanol/air (Koa) model: 0.0497
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00191
Mackay model : 0.00422
Octanol/air (Koa) model: 0.799
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.5566 E-12 cm3/molecule-sec
Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.490 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00306 (Junge-Pankow, Mackay avg)
0.799 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 331.1 L/kg (MCI method)
Log Koc: 2.520 (MCI method)
Koc : 321 L/kg (Kow method)
Log Koc: 2.506 (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 = 1.395 (BCF = 24.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7601 days (HL = 0.1737 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.422 (BCF = 26.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.422 (BAF = 26.41)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 5.04E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.619E+007 hours (6.746E+005 days)
Half-Life from Model Lake : 1.766E+008 hours (7.359E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 0.000891 4.98 1000
Water 17.1 360 1000
Soil 82.7 720 1000
Sediment 0.241 3.24e+003 0
Persistence Time: 771 hr