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CAS Number: 495-02-3
SMILES : CC(=CCCC(=CCOc1cc2c(cc1)C=CC(=O)O2)C)C
CHEM :
MOL FOR: C19 H22 O3
MOL WT : 298.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)
Subcooled liquid VP: 1.81E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000242 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1715
log Kow used: 5.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.12817 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E-006 atm-m3/mole (5.75E-001 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: 3.228E-007 atm-m3/mole (3.271E-002 Pa-m3/mole)
VP: 1.41E-007 mm Hg (source: MPBPVP)
WS: 0.172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.70 (KowWin est)
Log Kaw used: -3.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6219 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7233 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5623
Biowin6 (MITI Non-Linear Model): 0.3780
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4448
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): 0.000241 Pa (1.81E-006 mm Hg)
Log Koa (Koawin est ): 9.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0124
Octanol/air (Koa) model: 0.00053
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.31
Mackay model : 0.499
Octanol/air (Koa) model: 0.0407
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.3337 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.599 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.731 Min
Fraction sorbed to airborne particulates (phi):
0.404 (Junge-Pankow, Mackay avg)
0.0407 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.316E+004 L/kg (MCI method)
Log Koc: 4.119 (MCI method)
Koc : 1.17E+004 L/kg (Kow method)
Log Koc: 4.068 (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 = 3.425 (BCF = 2662 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6907 days (HL = 4.906 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.235 (BCF = 1720)
Log BAF Arnot-Gobas method (upper trophic) = 3.424 (BAF = 2652)
log Kow used: 5.70 (estimated)
Volatilization from Water:
Henry LC: 5.68E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 179.8 hours (7.492 days)
Half-Life from Model Lake : 2107 hours (87.77 days)
Removal In Wastewater Treatment:
Total removal: 90.34 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.57 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0104 0.248 1000
Water 15 900 1000
Soil 73.9 1.8e+003 1000
Sediment 11.1 8.1e+003 0
Persistence Time: 1.17e+003 hr