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CAS Number: 182121-12-6
SMILES : COCC1(c2ccccc2c3ccccc31)COC
CHEM :
MOL FOR: C17 H18 O2
MOL WT : 254.33
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0012 (Modified Grain method)
Subcooled liquid VP: 7.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00986 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.131
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.565 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.04E-008 atm-m3/mole (4.09E-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: 7.275E-007 atm-m3/mole (7.371E-002 Pa-m3/mole)
VP: 8.98E-006 mm Hg (source: MPBPVP)
WS: 4.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -5.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2522
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4077 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1915
Biowin6 (MITI Non-Linear Model): 0.0588
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8833
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): 0.00987 Pa (7.4E-005 mm Hg)
Log Koa (Koawin est ): 8.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000304
Octanol/air (Koa) model: 0.000175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0109
Mackay model : 0.0237
Octanol/air (Koa) model: 0.0138
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.8022 E-12 cm3/molecule-sec
Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.392 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0173 (Junge-Pankow, Mackay avg)
0.0138 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5263 L/kg (MCI method)
Log Koc: 3.721 (MCI method)
Koc : 276.7 L/kg (Kow method)
Log Koc: 2.442 (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 = 1.694 (BCF = 49.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0760 days (HL = 0.8395 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.964 (BCF = 92.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.964 (BAF = 92.09)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 4.04E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.311E+004 hours (963.1 days)
Half-Life from Model Lake : 2.523E+005 hours (1.051E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 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 0.165 10.8 1000
Water 13.3 900 1000
Soil 82.6 1.8e+003 1000
Sediment 4.03 8.1e+003 0
Persistence Time: 1.47e+003 hr