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CAS Number: 25486-55-9
SMILES : c12C(=O)C3(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)OC3(C)C(=O)c1cccc2
CHEM :
MOL FOR: C31 H46 O3
MOL WT : 466.71
------------------------------ 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) = 10.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.09E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.45E-009 (Modified Grain method)
Subcooled liquid VP: 5.71E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.61E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.067e-006
log Kow used: 10.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00010068 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-007 atm-m3/mole (1.96E-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: 2.354E-005 atm-m3/mole (2.385E+000 Pa-m3/mole)
VP: 4.09E-011 mm Hg (source: MPBPVP)
WS: 1.07E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.58 (KowWin est)
Log Kaw used: -5.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1762
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6899 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8133 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0795
Biowin6 (MITI Non-Linear Model): 0.0185
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0437
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): 7.61E-007 Pa (5.71E-009 mm Hg)
Log Koa (Koawin est ): 15.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94
Octanol/air (Koa) model: 1.18E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.3368 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.132 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):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.457E+007 L/kg (MCI method)
Log Koc: 7.164 (MCI method)
Koc : 3.858E+007 L/kg (Kow method)
Log Koc: 7.586 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.609E-009 L/mol-sec
Ka Half-Life at pH 7: 8.417E+007 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.186 (BCF = 15.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9119 days (HL = 81.64 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.648 (BCF = 4.443)
Log BAF Arnot-Gobas method (upper trophic) = 3.857 (BAF = 7187)
log Kow used: 10.58 (estimated)
Volatilization from Water:
Henry LC: 1.93E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6556 hours (273.2 days)
Half-Life from Model Lake : 7.17E+004 hours (2987 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 0.00488 0.499 1000
Water 5.84 4.32e+003 1000
Soil 88.4 8.64e+003 1000
Sediment 5.74 3.89e+004 0
Persistence Time: 4.78e+003 hr