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CAS Number: 53484-50-7
SMILES : COc1ccc(cc1)C=CCO
CHEM :
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000249 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0332 (Modified Grain method)
Subcooled liquid VP: 0.000411 mm Hg (25 deg C, Mod-Grain method)
: 0.0548 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4822
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4308.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.37E-009 atm-m3/mole (9.49E-004 Pa-m3/mole)
Group Method: 7.05E-008 atm-m3/mole (7.15E-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: 1.116E-008 atm-m3/mole (1.131E-003 Pa-m3/mole)
VP: 0.000249 mm Hg (source: MPBPVP)
WS: 4.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -6.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.337
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9600
Biowin2 (Non-Linear Model) : 0.9828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.8174 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6751
Biowin6 (MITI Non-Linear Model): 0.7500
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5645
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): 0.0548 Pa (0.000411 mm Hg)
Log Koa (Koawin est ): 8.337
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-005
Octanol/air (Koa) model: 5.33E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00197
Mackay model : 0.00436
Octanol/air (Koa) model: 0.00425
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.8558 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 88.4558 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.451 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00317 (Junge-Pankow, Mackay avg)
0.00425 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.66 L/kg (MCI method)
Log Koc: 1.660 (MCI method)
Koc : 42.81 L/kg (Kow method)
Log Koc: 1.632 (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 = 0.681 (BCF = 4.793 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3931 days (HL = 0.4045 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.952 (BCF = 8.947)
Log BAF Arnot-Gobas method (upper trophic) = 0.952 (BAF = 8.947)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 7.05E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.064E+004 hours (443.5 days)
Half-Life from Model Lake : 1.162E+005 hours (4842 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.175 1.78 1000
Water 30.2 360 1000
Soil 69.6 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 444 hr