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CAS Number: 7493-78-9
SMILES : O=C(OCC(=Cc(cccc1)c1)CCCCC)C
CHEM : 1-Heptanol, 2-(phenylmethylene)-, acetate
MOL FOR: C16 H22 O2
MOL WT : 246.35
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00023 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0307 (Modified Grain method)
Subcooled liquid VP: 0.000431 mm Hg (25 deg C, Mod-Grain method)
: 0.0574 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6559
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.87178 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-005 atm-m3/mole (5.08E+000 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+000 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: 1.137E-004 atm-m3/mole (1.152E+001 Pa-m3/mole)
VP: 0.00023 mm Hg (source: MPBPVP)
WS: 0.656 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -2.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0410
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1153 (weeks )
Biowin4 (Primary Survey Model) : 3.9952 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6182
Biowin6 (MITI Non-Linear Model): 0.6627
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3285
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0575 Pa (0.000431 mm Hg)
Log Koa (Koawin est ): 8.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-005
Octanol/air (Koa) model: 2.74E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00188
Mackay model : 0.00416
Octanol/air (Koa) model: 0.00219
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.5607 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.343 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.00302 (Junge-Pankow, Mackay avg)
0.00219 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7052 L/kg (MCI method)
Log Koc: 3.848 (MCI method)
Koc : 6672 L/kg (Kow method)
Log Koc: 3.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.203 (BCF = 1597 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2370 days (HL = 0.5795 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.367 (BCF = 233.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.369 (BAF = 234)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 47.78 hours (1.991 days)
Half-Life from Model Lake : 652.8 hours (27.2 days)
Removal In Wastewater Treatment:
Total removal: 86.27 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.44 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0298 0.278 1000
Water 22.3 360 1000
Soil 72.9 720 1000
Sediment 4.71 3.24e+003 0
Persistence Time: 474 hr