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CAS Number: 74749-74-9
SMILES : OC(C)(CCC=C(C)C)C2C1CCC3C(C1(C)CC2)(C)CCC4C3(C)CCC(O)C4(C)C
CHEM :
MOL FOR: C30 H52 O2
MOL WT : 444.75
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-010 (Modified Grain method)
Subcooled liquid VP: 1.77E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.36E-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): 3.535e-005
log Kow used: 8.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013104 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-005 atm-m3/mole (1.45E+000 Pa-m3/mole)
Group Method: 2.74E-010 atm-m3/mole (2.78E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.592E-008 atm-m3/mole (3.640E-003 Pa-m3/mole)
VP: 2.17E-012 mm Hg (source: MPBPVP)
WS: 3.53E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.97 (KowWin est)
Log Kaw used: -3.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2251
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3157 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5683 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2166
Biowin6 (MITI Non-Linear Model): 0.0065
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1233
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): 2.36E-008 Pa (1.77E-010 mm Hg)
Log Koa (Koawin est ): 12.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 127
Octanol/air (Koa) model: 0.392
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.969
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.5477 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.976 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.969 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.236E+005 L/kg (MCI method)
Log Koc: 5.627 (MCI method)
Koc : 1.158E+005 L/kg (Kow method)
Log Koc: 5.064 (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 = 3.160 (BCF = 1446 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3286 days (HL = 213.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.457 (BCF = 286.3)
Log BAF Arnot-Gobas method (upper trophic) = 5.968 (BAF = 9.289e+005)
log Kow used: 8.97 (estimated)
Volatilization from Water:
Henry LC: 1.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 88.5 hours (3.687 days)
Half-Life from Model Lake : 1142 hours (47.59 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 0.00469 0.482 1000
Water 5.76 4.32e+003 1000
Soil 87.7 8.64e+003 1000
Sediment 6.53 3.89e+004 0
Persistence Time: 4.82e+003 hr