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CAS Number: 51415-08-8
SMILES : CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C
CHEM :
MOL FOR: C20 H26 O4
MOL WT : 330.43
------------------------------ 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) = 3.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.31E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.74E-008 (Modified Grain method)
Subcooled liquid VP: 1.85E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.46E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 30.26
log Kow used: 3.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4708 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 : 1.13E-011 atm-m3/mole (1.15E-006 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: 6.193E-012 atm-m3/mole (6.275E-007 Pa-m3/mole)
VP: 4.31E-010 mm Hg (source: MPBPVP)
WS: 30.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (KowWin est)
Log Kaw used: -9.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.775
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3187
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7520 (months )
Biowin4 (Primary Survey Model) : 2.9765 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5261
Biowin6 (MITI Non-Linear Model): 0.1307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6412
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): 2.47E-006 Pa (1.85E-008 mm Hg)
Log Koa (Koawin est ): 12.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22
Octanol/air (Koa) model: 1.46
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.978
Mackay model : 0.99
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.7801 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.932 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Fraction sorbed to airborne particulates (phi):
0.984 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 985.6 L/kg (MCI method)
Log Koc: 2.994 (MCI method)
Koc : 182.1 L/kg (Kow method)
Log Koc: 2.260 (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 = 1.937 (BCF = 86.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2929 days (HL = 0.5094 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.091 (BCF = 123.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.091 (BAF = 123.2)
log Kow used: 3.44 (estimated)
Volatilization from Water:
Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.418E+007 hours (3.924E+006 days)
Half-Life from Model Lake : 1.027E+009 hours (4.281E+007 days)
Removal In Wastewater Treatment:
Total removal: 11.74 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.56 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 0.00266 0.475 1000
Water 10.4 1.44e+003 1000
Soil 88.9 2.88e+003 1000
Sediment 0.665 1.3e+004 0
Persistence Time: 2.45e+003 hr