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CAS Number: 650-69-1
SMILES : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O))C)C
CHEM :
MOL FOR: C30 H40 O2
MOL WT : 432.65
------------------------------ 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) = 10.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.65E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.53E-011 (Modified Grain method)
Subcooled liquid VP: 2.13E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.84E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.148e-005
log Kow used: 10.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010318 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.69E-007 atm-m3/mole (2.72E-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: 1.314E-008 atm-m3/mole (1.332E-003 Pa-m3/mole)
VP: 2.65E-013 mm Hg (source: MPBPVP)
WS: 1.15E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.23 (KowWin est)
Log Kaw used: -4.959 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8010
Biowin2 (Non-Linear Model) : 0.9689
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2132 (months )
Biowin4 (Primary Survey Model) : 3.3962 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1942
Biowin6 (MITI Non-Linear Model): 0.0067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8827
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): 2.84E-009 Pa (2.13E-011 mm Hg)
Log Koa (Koawin est ): 15.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E+003
Octanol/air (Koa) model: 379
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 = 688.8062 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.180 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.199497 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.874 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 : 3.316E+005 L/kg (MCI method)
Log Koc: 5.521 (MCI method)
Koc : 8.768E+005 L/kg (Kow method)
Log Koc: 5.943 (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 = 2.544 (BCF = 349.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4896 days (HL = 3088 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.653 (BCF = 44.95)
Log BAF Arnot-Gobas method (upper trophic) = 5.336 (BAF = 2.167e+005)
log Kow used: 10.23 (estimated)
Volatilization from Water:
Henry LC: 2.69E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4529 hours (188.7 days)
Half-Life from Model Lake : 4.959E+004 hours (2066 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 0.00647 0.222 1000
Water 13.8 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 0.432 1.3e+004 0
Persistence Time: 1.63e+003 hr