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CAS Number: 19940-78-4
SMILES : CC1=CCC2C(C1CCC3C(=C)CCC4C3(CCC(=O)C4(C)C)C)(CCC(=O)C2(C)C)C
CHEM :
MOL FOR: C30 H46 O2
MOL WT : 438.70
------------------------------ 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) = 8.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98E-007 (Modified Grain method)
Subcooled liquid VP: 1.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-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): 4.729e-005
log Kow used: 8.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00023429 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-006 atm-m3/mole (1.39E-001 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: 1.819E-005 atm-m3/mole (1.843E+000 Pa-m3/mole)
VP: 1.49E-009 mm Hg (source: MPBPVP)
WS: 4.73E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.86 (KowWin est)
Log Kaw used: -4.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1834
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3363 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5566 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2211
Biowin6 (MITI Non-Linear Model): 0.0094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6925
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): 1.77E-005 Pa (1.33E-007 mm Hg)
Log Koa (Koawin est ): 13.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.169
Octanol/air (Koa) model: 3.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.859
Mackay model : 0.931
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.8762 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.687 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.895 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.085E+006 L/kg (MCI method)
Log Koc: 6.035 (MCI method)
Koc : 1.648E+006 L/kg (Kow method)
Log Koc: 6.217 (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 = 3.211 (BCF = 1625 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5885 days (HL = 387.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.694 (BCF = 494.2)
Log BAF Arnot-Gobas method (upper trophic) = 6.275 (BAF = 1.886e+006)
log Kow used: 8.86 (estimated)
Volatilization from Water:
Henry LC: 1.37E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 897.2 hours (37.39 days)
Half-Life from Model Lake : 9964 hours (415.2 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00373 0.428 1000
Water 4.77 4.32e+003 1000
Soil 78 8.64e+003 1000
Sediment 17.3 3.89e+004 0
Persistence Time: 5.4e+003 hr