SMILES : OC1CCC2(C)C(CCC3(C)C2CC=C4C3(C)CCC5(C)C4C(C)C(C)CC5)C1(C)C
CHEM : Resins, Manila elemi
CAS NUM: 009000-75-3
MOL FOR: C30 H50 O1
MOL WT : 426.73
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 9.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 457.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.68E-011 (Modified Grain method)
MP (exp database): 186 deg C
Subcooled liquid VP: 3.7E-009 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0001025
log Kow used: 9.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017188 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.72E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.207E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.16 (KowWin est)
Log Kaw used: -2.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2165
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3555 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5943 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2035
Biowin6 (MITI Non-Linear Model): 0.0052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2558
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): 4.93E-007 Pa (3.7E-009 mm Hg)
Log Koa (Koawin est ): 11.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08
Octanol/air (Koa) model: 0.0505
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.801
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.1293 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.010 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.175E+006
Log Koc: 6.714
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.857 (BCF = 71.94)
log Kow used: 9.16 (estimated)
Volatilization from Water:
Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.58 hours
Half-Life from Model Lake : 272.9 hours (11.37 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0054 1.31 1000
Water 0.74 4.32e+003 1000
Soil 40.1 8.64e+003 1000
Sediment 59.1 3.89e+004 0
Persistence Time: 1.08e+004 hr