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CAS Number: 143114-90-3
SMILES : CCCCc1ccc(o1)CCc2cc(c(cc2)O)OC
CHEM :
MOL FOR: C17 H22 O3
MOL WT : 274.36
------------------------------ 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) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.1E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.46E-005 (Modified Grain method)
Subcooled liquid VP: 6.38E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000851 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3648
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5972 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-008 atm-m3/mole (1.02E-003 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: 4.057E-007 atm-m3/mole (4.111E-002 Pa-m3/mole)
VP: 4.1E-007 mm Hg (source: MPBPVP)
WS: 0.365 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -6.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1371
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6649 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6322 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1290
Biowin6 (MITI Non-Linear Model): 0.0788
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1726
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): 0.000851 Pa (6.38E-006 mm Hg)
Log Koa (Koawin est ): 11.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00353
Octanol/air (Koa) model: 0.175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.113
Mackay model : 0.22
Octanol/air (Koa) model: 0.933
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 166.5379 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.771 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.167 (Junge-Pankow, Mackay avg)
0.933 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.819E+004 L/kg (MCI method)
Log Koc: 4.893 (MCI method)
Koc : 1.491E+004 L/kg (Kow method)
Log Koc: 4.173 (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 = 3.279 (BCF = 1901 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4559 days (HL = 0.3501 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.147 (BCF = 140.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.148 (BAF = 140.6)
log Kow used: 5.47 (estimated)
Volatilization from Water:
Henry LC: 1.01E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.602E+004 hours (4001 days)
Half-Life from Model Lake : 1.048E+006 hours (4.365E+004 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.15 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 0.0257 1.54 1000
Water 8.15 900 1000
Soil 58.2 1.8e+003 1000
Sediment 33.6 8.1e+003 0
Persistence Time: 1.92e+003 hr