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CAS Number: 71605-84-0
SMILES : CC(C)=CCCC(C)=CCOC(=O)C=Cc1ccccc1
CHEM : [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
MOL FOR: C19 H24 O2
MOL WT : 284.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00263 (Modified Grain method)
Subcooled liquid VP: 4.94E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00659 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04605
log Kow used: 6.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19822 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.72E-005 atm-m3/mole (5.79E+000 Pa-m3/mole)
Group Method: 2.50E-006 atm-m3/mole (2.54E-001 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: 1.601E-004 atm-m3/mole (1.622E+001 Pa-m3/mole)
VP: 1.97E-005 mm Hg (source: MPBPVP)
WS: 0.0461 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.46 (KowWin est)
Log Kaw used: -2.631 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.091
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9144
Biowin2 (Non-Linear Model) : 0.9922
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4251
Biowin6 (MITI Non-Linear Model): 0.2356
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2941
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): 0.00659 Pa (4.94E-005 mm Hg)
Log Koa (Koawin est ): 9.091
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000455
Octanol/air (Koa) model: 0.000303
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0162
Mackay model : 0.0352
Octanol/air (Koa) model: 0.0236
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.5732 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 202.2332 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.050003 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.312 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0257 (Junge-Pankow, Mackay avg)
0.0236 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.59E+004 L/kg (MCI method)
Log Koc: 4.555 (MCI method)
Koc : 2.708E+004 L/kg (Kow method)
Log Koc: 4.433 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec
Kb Half-Life at pH 8: 246.821 days
Kb Half-Life at pH 7: 6.758 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.929 (BCF = 8489 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4625 days (HL = 2.901 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.868 (BCF = 738.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.195 (BAF = 1566)
log Kow used: 6.46 (estimated)
Volatilization from Water:
Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 396.7 hours (16.53 days)
Half-Life from Model Lake : 4469 hours (186.2 days)
Removal In Wastewater Treatment:
Total removal: 93.38 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.60 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 0.0092 0.254 1000
Water 12.6 900 1000
Soil 64.8 1.8e+003 1000
Sediment 22.5 8.1e+003 0
Persistence Time: 1.33e+003 hr