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CAS Number: 77836-86-3
SMILES : CC(=CCCC(=CCOc1c(cc(cc1OC)C=CCO)OC)C)C
CHEM :
MOL FOR: C21 H30 O4
MOL WT : 346.47
------------------------------ 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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.26E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.34E-008 (Modified Grain method)
Subcooled liquid VP: 8.86E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4612
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39066 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-010 atm-m3/mole (4.59E-005 Pa-m3/mole)
Group Method: 1.44E-007 atm-m3/mole (1.46E-002 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: 3.222E-010 atm-m3/mole (3.265E-005 Pa-m3/mole)
VP: 3.26E-010 mm Hg (source: MPBPVP)
WS: 0.461 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: -7.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.192
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1371
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4191 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7087 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6691
Biowin6 (MITI Non-Linear Model): 0.4171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7240
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): 1.18E-006 Pa (8.86E-009 mm Hg)
Log Koa (Koawin est ): 13.192
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54
Octanol/air (Koa) model: 3.82
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 436.5392 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 444.1392 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 17.641 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 17.339 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 92.824997 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 99.650002 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.778 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 16.560 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.531E+004 L/kg (MCI method)
Log Koc: 4.185 (MCI method)
Koc : 4422 L/kg (Kow method)
Log Koc: 3.646 (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 = 3.011 (BCF = 1026 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8043 days (HL = 6.372 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.341 (BCF = 2191)
Log BAF Arnot-Gobas method (upper trophic) = 3.517 (BAF = 3289)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 1.44E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7570 hours (315.4 days)
Half-Life from Model Lake : 8.274E+004 hours (3447 days)
Removal In Wastewater Treatment:
Total removal: 87.76 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.01 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 0.00778 0.197 1000
Water 14.9 900 1000
Soil 72.1 1.8e+003 1000
Sediment 13 8.1e+003 0
Persistence Time: 1.21e+003 hr