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CAS Number: 36700-45-5
SMILES : CCCCCCCC=CC(=O)CCc1cc(c(cc1)O)OC
CHEM :
MOL FOR: C19 H28 O3
MOL WT : 304.43
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.18E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.57E-006 (Modified Grain method)
Subcooled liquid VP: 9.27E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.337
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2532 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-010 atm-m3/mole (1.50E-005 Pa-m3/mole)
Group Method: 3.79E-010 atm-m3/mole (3.84E-005 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: 4.968E-008 atm-m3/mole (5.034E-003 Pa-m3/mole)
VP: 4.18E-008 mm Hg (source: MPBPVP)
WS: 0.337 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -8.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0203
Biowin2 (Non-Linear Model) : 0.9783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7257 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7036 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5117
Biowin6 (MITI Non-Linear Model): 0.4304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1471
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): 0.000124 Pa (9.27E-007 mm Hg)
Log Koa (Koawin est ): 13.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0243
Octanol/air (Koa) model: 8.28
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.467
Mackay model : 0.66
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.1367 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 107.9767 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.564 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.805E+004 L/kg (MCI method)
Log Koc: 4.256 (MCI method)
Koc : 1.908E+004 L/kg (Kow method)
Log Koc: 4.281 (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 = 1.797 (BCF = 62.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3033 days (HL = 0.4973 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.305 (BAF = 202)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 3.79E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.695E+006 hours (1.123E+005 days)
Half-Life from Model Lake : 2.94E+007 hours (1.225E+006 days)
Removal In Wastewater Treatment:
Total removal: 85.36 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.63 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 0.00495 2.41 1000
Water 9.86 900 1000
Soil 80 1.8e+003 1000
Sediment 10.2 8.1e+003 0
Persistence Time: 1.97e+003 hr