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CAS Number: 123013-10-5
SMILES : CC12CCC(C1(C)C)C(=Cc3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C)C2(=O)
CHEM :
MOL FOR: C25 H36 O2
MOL WT : 368.56
------------------------------ 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) = 7.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.76E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.67E-007 (Modified Grain method)
Subcooled liquid VP: 1.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003509
log Kow used: 7.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0042863 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-009 atm-m3/mole (1.37E-004 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: 3.814E-007 atm-m3/mole (3.865E-002 Pa-m3/mole)
VP: 2.76E-009 mm Hg (source: MPBPVP)
WS: 0.00351 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.86 (KowWin est)
Log Kaw used: -7.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0410
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5701 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7197 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1463
Biowin6 (MITI Non-Linear Model): 0.0120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9931
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): 1.75E-005 Pa (1.31E-007 mm Hg)
Log Koa (Koawin est ): 15.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.172
Octanol/air (Koa) model: 322
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.861
Mackay model : 0.932
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.3181 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.897 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.831E+005 L/kg (MCI method)
Log Koc: 5.684 (MCI method)
Koc : 4.317E+005 L/kg (Kow method)
Log Koc: 5.635 (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 = 3.480 (BCF = 3017 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3502 days (HL = 22.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.704 (BCF = 506.2)
Log BAF Arnot-Gobas method (upper trophic) = 5.230 (BAF = 1.697e+005)
log Kow used: 7.86 (estimated)
Volatilization from Water:
Henry LC: 1.35E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.326E+005 hours (3.469E+004 days)
Half-Life from Model Lake : 9.083E+006 hours (3.785E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.00517 1.17 1000
Water 2.72 4.32e+003 1000
Soil 65.5 8.64e+003 1000
Sediment 31.8 3.89e+004 0
Persistence Time: 7.87e+003 hr