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CAS Number: 89708-23-6
SMILES : CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1
CHEM :
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 4.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 532.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.74E-009 (Modified Grain method)
Subcooled liquid VP: 4.19E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.58E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2291
log Kow used: 4.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0061286 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-005 atm-m3/mole (2.20E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.119E-011 atm-m3/mole (6.200E-006 Pa-m3/mole)
VP: 2.8E-011 mm Hg (source: MPBPVP)
WS: 0.229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.97 (KowWin est)
Log Kaw used: -3.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.022
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9477
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0233 (weeks )
Biowin4 (Primary Survey Model) : 4.1414 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6686
Biowin6 (MITI Non-Linear Model): 0.3171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4274
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): 5.59E-007 Pa (4.19E-009 mm Hg)
Log Koa (Koawin est ): 8.022
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.37
Octanol/air (Koa) model: 2.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.00206
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.8629 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.542 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.343 Min
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.00206 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.265E+005 L/kg (MCI method)
Log Koc: 5.102 (MCI method)
Koc : 3491 L/kg (Kow method)
Log Koc: 3.543 (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 = 2.948 (BCF = 886.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0810 days (HL = 1.205 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.676 (BCF = 474.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.679 (BAF = 477.6)
log Kow used: 4.97 (estimated)
Volatilization from Water:
Henry LC: 2.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 54.62 hours (2.276 days)
Half-Life from Model Lake : 759.4 hours (31.64 days)
Removal In Wastewater Treatment:
Total removal: 76.82 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 75.93 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00776 0.11 1000
Water 12.3 360 1000
Soil 49.1 720 1000
Sediment 38.6 3.24e+003 0
Persistence Time: 708 hr