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CAS Number: 153311-54-7
SMILES : CCCCCC=CC(=O)CCc1ccc(cc1)O
CHEM :
MOL FOR: C16 H22 O2
MOL WT : 246.35
------------------------------ 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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000245 (Modified Grain method)
Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00209 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.42
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1637 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-009 atm-m3/mole (1.44E-004 Pa-m3/mole)
Group Method: 2.34E-010 atm-m3/mole (2.37E-005 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: 4.444E-008 atm-m3/mole (4.503E-003 Pa-m3/mole)
VP: 1.84E-006 mm Hg (source: MPBPVP)
WS: 13.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -7.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.736
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9160
Biowin2 (Non-Linear Model) : 0.9158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9122 (weeks )
Biowin4 (Primary Survey Model) : 3.7103 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3983
Biowin6 (MITI Non-Linear Model): 0.3353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3930
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): 0.00209 Pa (1.57E-005 mm Hg)
Log Koa (Koawin est ): 11.736
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00143
Octanol/air (Koa) model: 0.134
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0492
Mackay model : 0.103
Octanol/air (Koa) model: 0.914
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.2984 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 108.1384 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.267 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.076 (Junge-Pankow, Mackay avg)
0.914 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8311 L/kg (MCI method)
Log Koc: 3.920 (MCI method)
Koc : 5979 L/kg (Kow method)
Log Koc: 3.777 (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 = 2.639 (BCF = 435.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3602 days (HL = 0.4363 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.244 (BCF = 175.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.244 (BAF = 175.4)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.927E+006 hours (1.636E+005 days)
Half-Life from Model Lake : 4.284E+007 hours (1.785E+006 days)
Removal In Wastewater Treatment:
Total removal: 56.03 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 55.51 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 0.00409 2.41 1000
Water 15.3 360 1000
Soil 80.8 720 1000
Sediment 3.82 3.24e+003 0
Persistence Time: 802 hr