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CAS Number: 64190-82-5
SMILES : O=C(OCCCCCCCCCCCCCCCCCCCC)C=Cc1cc(OC)c(O)cc1
CHEM :
MOL FOR: C30 H50 O4
MOL WT : 474.73
------------------------------ 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) = 11.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-010 (Modified Grain method)
Subcooled liquid VP: 2.52E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.932e-007
log Kow used: 11.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4276e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.55E-009 atm-m3/mole (5.62E-004 Pa-m3/mole)
Group Method: 5.48E-008 atm-m3/mole (5.55E-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: 2.367E-006 atm-m3/mole (2.398E-001 Pa-m3/mole)
VP: 1.49E-012 mm Hg (source: MPBPVP)
WS: 3.93E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.03 (KowWin est)
Log Kaw used: -6.644 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0519
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5869 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7777 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8798
Biowin6 (MITI Non-Linear Model): 0.8448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8503
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): 3.36E-008 Pa (2.52E-010 mm Hg)
Log Koa (Koawin est ): 17.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 89.3
Octanol/air (Koa) model: 1.16E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.9888 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.6488 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.645E+007 L/kg (MCI method)
Log Koc: 7.216 (MCI method)
Koc : 1.525E+007 L/kg (Kow method)
Log Koc: 7.183 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.283E-003 L/mol-sec
Kb Half-Life at pH 8: 5.129 years
Kb Half-Life at pH 7: 51.285 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.552 (BCF = 35.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8867 days (HL = 7.703 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.033)
Log BAF Arnot-Gobas method (upper trophic) = 1.169 (BAF = 14.76)
log Kow used: 11.03 (estimated)
Volatilization from Water:
Henry LC: 5.48E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.328E+004 hours (970 days)
Half-Life from Model Lake : 2.542E+005 hours (1.059E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.105 3.03 1000
Water 16 900 1000
Soil 81 1.8e+003 1000
Sediment 2.92 8.1e+003 0
Persistence Time: 1.18e+003 hr