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CAS Num: 001405-92-1
SMILES : CC(=O)OCC1=CCC(C(C)C2)(C3C2)CC1(C3(C)C)
CHEM : 1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trime
thyl-, acetate, [3R-(3à,3a ,7 ,8aà)]-
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 312.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000244 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0325 (Modified Grain method)
Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
: 0.134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6203
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.4256 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: 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: 1.358E-004 atm-m3/mole (1.376E+001 Pa-m3/mole)
VP: 0.000244 mm Hg (source: MPBPVP)
WS: 0.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.753
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) : 0.5840
Biowin6 (MITI Non-Linear Model): 0.3292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3880
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): 0.135 Pa (0.00101 mm Hg)
Log Koa (Koawin est ): 6.753
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-005
Octanol/air (Koa) model: 1.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000804
Mackay model : 0.00178
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.0358 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.309 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):
0.00129 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8516 L/kg (MCI method)
Log Koc: 3.930 (MCI method)
Koc : 6026 L/kg (Kow method)
Log Koc: 3.780 (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 = 3.153 (BCF = 1423 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2305 days (HL = 1.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.820 (BCF = 661.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.833 (BAF = 680.2)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 0.000824 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.804 hours
Half-Life from Model Lake : 166.4 hours (6.934 days)
Removal In Wastewater Treatment:
Total removal: 85.80 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 81.96 percent
Total to Air: 3.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0396 0.514 1000
Water 9.38 900 1000
Soil 86 1.8e+003 1000
Sediment 4.59 8.1e+003 0
Persistence Time: 962 hr