SMILES : C=C1C(C2CC1CC2)(CCC=C(COC(=O)C)C)C
CHEM : Santalol, acetate
CAS NUM: 001323-00-8
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ 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) = 6.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 316.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00022 (Modified Grain method)
Subcooled liquid VP: 0.00081 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): 0.1055
log Kow used: 6.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29476 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.64E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.200E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.18 (KowWin est)
Log Kaw used: -1.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6129
Biowin2 (Non-Linear Model) : 0.8374
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5474 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5447 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5950
Biowin6 (MITI Non-Linear Model): 0.4204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0112
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): 0.108 Pa (0.00081 mm Hg)
Log Koa (Koawin est ): 7.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.78E-005
Octanol/air (Koa) model: 5.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.001
Mackay model : 0.00222
Octanol/air (Koa) model: 0.000444
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.7701 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.869 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.157E+004
Log Koc: 4.064
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.062 (BCF = 1.154e+004)
log Kow used: 6.18 (estimated)
Volatilization from Water:
Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.601 hours
Half-Life from Model Lake : 160.2 hours (6.674 days)
Removal In Wastewater Treatment:
Total removal: 92.93 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.33 percent
Total to Air: 0.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0121 0.459 1000
Water 3.13 900 1000
Soil 39 1.8e+003 1000
Sediment 57.8 8.1e+003 0
Persistence Time: 2.22e+003 hr