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CAS Number: 21148-31-2
SMILES : COc1c(ccc(c1)O)CC=Cc2ccccc2
CHEM :
MOL FOR: C16 H16 O2
MOL WT : 240.30
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000173 (Modified Grain method)
Subcooled liquid VP: 1.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00165 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.62
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.26 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-009 atm-m3/mole (2.18E-004 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: 3.537E-008 atm-m3/mole (3.584E-003 Pa-m3/mole)
VP: 1.3E-006 mm Hg (source: MPBPVP)
WS: 11.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -7.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0636
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6135 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5542 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2795
Biowin6 (MITI Non-Linear Model): 0.1561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2012
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): 0.00165 Pa (1.24E-005 mm Hg)
Log Koa (Koawin est ): 11.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00181
Octanol/air (Koa) model: 0.116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0615
Mackay model : 0.127
Octanol/air (Koa) model: 0.903
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 258.3036 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 265.9036 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.814 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.962 Min (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 = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0941 (Junge-Pankow, Mackay avg)
0.903 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.555E+004 L/kg (MCI method)
Log Koc: 4.407 (MCI method)
Koc : 5050 L/kg (Kow method)
Log Koc: 3.703 (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 = 2.713 (BCF = 516 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3200 days (HL = 0.4786 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.286 (BCF = 193.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.287 (BAF = 193.4)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 2.15E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.221E+005 hours (1.759E+004 days)
Half-Life from Model Lake : 4.605E+006 hours (1.919E+005 days)
Removal In Wastewater Treatment:
Total removal: 62.16 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.60 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 0.00985 0.797 1000
Water 10.5 900 1000
Soil 74.1 1.8e+003 1000
Sediment 15.3 8.1e+003 0
Persistence Time: 1.74e+003 hr