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CAS Number: 442662-30-8
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOCC=C(C=CC=C(C=CC2=C(CCCC2(C)C)C)C)C
)C)C
CHEM :
MOL FOR: C40 H58 O1
MOL WT : 554.91
------------------------------ 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) = 16.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 591.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-010 (Modified Grain method)
Subcooled liquid VP: 4.9E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.53E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.188e-012
log Kow used: 16.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5491e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E+000 atm-m3/mole (1.63E+005 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: 6.374E-001 atm-m3/mole (6.458E+004 Pa-m3/mole)
VP: 1.91E-012 mm Hg (source: MPBPVP)
WS: 2.19E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.58 (KowWin est)
Log Kaw used: 1.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2319
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5400 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7305 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5064
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4357
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): 6.53E-008 Pa (4.9E-010 mm Hg)
Log Koa (Koawin est ): 14.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 45.9
Octanol/air (Koa) model: 142
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 770.7551 E-12 cm3/molecule-sec
Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.992 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 89.635002 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.411 Min
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 : 6.262E+009 L/kg (MCI method)
Log Koc: 9.797 (MCI method)
Koc : 1.013E+010 L/kg (Kow method)
Log Koc: 10.005 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.7791 days (HL = 6.014e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.006)
log Kow used: 16.58 (estimated)
Volatilization from Water:
Henry LC: 1.61 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.405 hours
Half-Life from Model Lake : 223.8 hours (9.323 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00171 0.16 1000
Water 6.45 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.00276 3.89e+004 0
Persistence Time: 4.46e+003 hr