SMILES : C32(C)C(C(C)(C)CCC3)CCC(O)(C)C2CCC=C(C)CCC1C(=C)CCCC1(C)C
CHEM : Ambergris
CAS NUM: 008038-65-1
MOL FOR: C30 H52 O1
MOL WT : 428.75
------------------------------ 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) = 11.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 457.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.35E-011 (Modified Grain method)
Subcooled liquid VP: 3.58E-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): 6.895e-007
log Kow used: 11.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3615e-006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.80E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.014E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.68 (KowWin est)
Log Kaw used: -1.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.176
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1923
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4032 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6154 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1213
Biowin6 (MITI Non-Linear Model): 0.0081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0162
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): 4.77E-007 Pa (3.58E-009 mm Hg)
Log Koa (Koawin est ): 13.176
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.28
Octanol/air (Koa) model: 3.68
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.7438 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.726 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): 0.997 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.07E+006
Log Koc: 6.705
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 = 0.500 (BCF = 3.162)
log Kow used: 11.68 (estimated)
Volatilization from Water:
Henry LC: 0.00078 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.381 hours
Half-Life from Model Lake : 213.6 hours (8.901 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 0.00191 0.436 1000
Water 0.747 4.32e+003 1000
Soil 39.5 8.64e+003 1000
Sediment 59.8 3.89e+004 0
Persistence Time: 1.07e+004 hr