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CAS Number: 51415-07-7
SMILES : CC1(CCC2C(=CC3C4C2(CCC(=O)C4(C(=O)O3)C)C)C1)C=C
CHEM :
MOL FOR: C20 H26 O3
MOL WT : 314.43
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 422.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.37E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-005 (Modified Grain method)
Subcooled liquid VP: 2.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000308 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 30.72
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.74278 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 : 2.42E-007 atm-m3/mole (2.45E-002 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: 1.127E-009 atm-m3/mole (1.142E-004 Pa-m3/mole)
VP: 8.37E-008 mm Hg (source: MPBPVP)
WS: 30.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -5.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.955
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2271
Biowin2 (Non-Linear Model) : 0.0475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9857 (months )
Biowin4 (Primary Survey Model) : 3.1405 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6030
Biowin6 (MITI Non-Linear Model): 0.2482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4012
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): 0.000308 Pa (2.31E-006 mm Hg)
Log Koa (Koawin est ): 7.955
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00974
Octanol/air (Koa) model: 2.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.26
Mackay model : 0.438
Octanol/air (Koa) model: 0.00177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.0862 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.943 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):
0.349 (Junge-Pankow, Mackay avg)
0.00177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5951 L/kg (MCI method)
Log Koc: 3.775 (MCI method)
Koc : 486.2 L/kg (Kow method)
Log Koc: 2.687 (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 = 1.612 (BCF = 40.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7608 days (HL = 0.1735 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.602 (BCF = 39.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.602 (BAF = 39.99)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 2.42E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4292 hours (178.8 days)
Half-Life from Model Lake : 4.697E+004 hours (1957 days)
Removal In Wastewater Treatment:
Total removal: 5.30 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.17 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0132 0.476 1000
Water 13 1.44e+003 1000
Soil 81.2 2.88e+003 1000
Sediment 5.77 1.3e+004 0
Persistence Time: 1.71e+003 hr