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CAS Number: 10376-64-4
SMILES : CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C
CHEM :
MOL FOR: C30 H44 O4
MOL WT : 468.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 554.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.66E-012 (Modified Grain method)
Subcooled liquid VP: 3.98E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.3E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002628
log Kow used: 7.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00042148 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-011 atm-m3/mole (2.12E-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: 4.693E-012 atm-m3/mole (4.755E-007 Pa-m3/mole)
VP: 2E-014 mm Hg (source: MPBPVP)
WS: 0.00263 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.20 (KowWin est)
Log Kaw used: -9.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4234
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9563 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4337 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6377
Biowin6 (MITI Non-Linear Model): 0.1168
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1831
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): 5.31E-010 Pa (3.98E-012 mm Hg)
Log Koa (Koawin est ): 16.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.65E+003
Octanol/air (Koa) model: 4.55E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.8136 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.190 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.708E+004 L/kg (MCI method)
Log Koc: 4.987 (MCI method)
Koc : 4.229E+004 L/kg (Kow method)
Log Koc: 4.626 (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 = 4.028 (BCF = 1.067e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2583 days (HL = 18.13 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.174 (BCF = 1493)
Log BAF Arnot-Gobas method (upper trophic) = 5.214 (BAF = 1.637e+005)
log Kow used: 7.20 (estimated)
Volatilization from Water:
Henry LC: 2.09E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.065E+007 hours (2.527E+006 days)
Half-Life from Model Lake : 6.616E+008 hours (2.757E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.0158 2.35 1000
Water 3.83 4.32e+003 1000
Soil 71.5 8.64e+003 1000
Sediment 24.6 3.89e+004 0
Persistence Time: 6.27e+003 hr