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CAS Number: 41414-75-9
SMILES : CC(=CCCC1(C2CC3C1(C3C2)C)C)COC(=O)C
CHEM : (+)-alpha-santalyl acetate
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000335 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0446 (Modified Grain method)
Subcooled liquid VP: 0.00134 mm Hg (25 deg C, Mod-Grain method)
: 0.178 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1615
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16468 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.24E-004 atm-m3/mole (8.35E+001 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+000 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: 7.162E-004 atm-m3/mole (7.257E+001 Pa-m3/mole)
VP: 0.000335 mm Hg (source: MPBPVP)
WS: 0.162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.443
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4289
Biowin2 (Non-Linear Model) : 0.4790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3353 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3912 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6434
Biowin6 (MITI Non-Linear Model): 0.4193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0960
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): 0.179 Pa (0.00134 mm Hg)
Log Koa (Koawin est ): 7.443
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E-005
Octanol/air (Koa) model: 6.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000606
Mackay model : 0.00134
Octanol/air (Koa) model: 0.000544
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5066 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.358 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):
0.000974 (Junge-Pankow, Mackay avg)
0.000544 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8682 L/kg (MCI method)
Log Koc: 3.939 (MCI method)
Koc : 1.451E+004 L/kg (Kow method)
Log Koc: 4.162 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.604 (BCF = 4022 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2966 days (HL = 1.98 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.835 (BCF = 683.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.908 (BAF = 809)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.71 hours (1.238 days)
Half-Life from Model Lake : 460 hours (19.17 days)
Removal In Wastewater Treatment:
Total removal: 92.03 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.22 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0257 0.518 1000
Water 14.5 900 1000
Soil 78.5 1.8e+003 1000
Sediment 6.97 8.1e+003 0
Persistence Time: 1.1e+003 hr